Molecule SMILES: [NH3+]C12CC1OC2C([O-])=O
Rotational constants A, B, C (GHz): 2.55771, 1.5782, 1.18533
Dipole moment mu (Debye): 6.5554
Isotropic polarizability alpha (Bohr^3): 64.75
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2527
Electronic spatial extent r2 (Bohr^2): 1039.1066
Zero-point vibrational energy (Hartree): 0.123775
Internal energy at 0 K (Hartree): -474.995655
Internal energy at 298.15 K (Hartree): -474.987497
Enthalpy at 298.15 K (Hartree): -474.986553
Free energy at 298.15 K (Hartree): -475.028637
Heat capacity at 298.15 K (cal/mol K): 30.804
Atomization energy at 0 K (kcal/mol): -1557.6568055741
Atomization energy at 298.15 K (kcal/mol): -1566.7575686011
Atomization enthalpy at 298.15 K (kcal/mol): -1575.6474886041
Atomization free energy at 298.15 K (kcal/mol): -1448.3346976301