Molecule SMILES: [NH3+]C1CCOC1C([O-])=O
Rotational constants A, B, C (GHz): 2.80029, 1.36211, 1.06491
Dipole moment mu (Debye): 7.2132
Isotropic polarizability alpha (Bohr^3): 67.82
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2662
Electronic spatial extent r2 (Bohr^2): 1142.6115
Zero-point vibrational energy (Hartree): 0.149486
Internal energy at 0 K (Hartree): -476.253215
Internal energy at 298.15 K (Hartree): -476.244896
Enthalpy at 298.15 K (Hartree): -476.243952
Free energy at 298.15 K (Hartree): -476.286762
Heat capacity at 298.15 K (cal/mol K): 30.852
Atomization energy at 0 K (kcal/mol): -1718.9354037001
Atomization energy at 298.15 K (kcal/mol): -1729.712243266
Atomization enthalpy at 298.15 K (kcal/mol): -1739.7881552791
Atomization free energy at 298.15 K (kcal/mol): -1596.5968765691