Molecule SMILES: [NH3+]C12CC1(OC2)C([O-])=O
Rotational constants A, B, C (GHz): 2.71125, 1.22273, 0.92389
Dipole moment mu (Debye): 7.0621
Isotropic polarizability alpha (Bohr^3): 69.46
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.0616
HOMO-LUMO gap (Hartree): 0.1784
Electronic spatial extent r2 (Bohr^2): 1234.0907
Zero-point vibrational energy (Hartree): 0.122748
Internal energy at 0 K (Hartree): -475.059468
Internal energy at 298.15 K (Hartree): -475.050432
Enthalpy at 298.15 K (Hartree): -475.049488
Free energy at 298.15 K (Hartree): -475.09427
Heat capacity at 298.15 K (cal/mol K): 32.605
Atomization energy at 0 K (kcal/mol): -1597.7000373911
Atomization energy at 298.15 K (kcal/mol): -1606.2498475161
Atomization enthalpy at 298.15 K (kcal/mol): -1615.1397675191
Atomization free energy at 298.15 K (kcal/mol): -1489.5199958271