Molecule SMILES: O=CC1NC1C1CO1
Rotational constants A, B, C (GHz): 3.88319, 1.49897, 1.23746
Dipole moment mu (Debye): 4.6625
Isotropic polarizability alpha (Bohr^3): 62.69
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 965.8992
Zero-point vibrational energy (Hartree): 0.118028
Internal energy at 0 K (Hartree): -399.748423
Internal energy at 298.15 K (Hartree): -399.740887
Enthalpy at 298.15 K (Hartree): -399.739942
Free energy at 298.15 K (Hartree): -399.781003
Heat capacity at 298.15 K (cal/mol K): 26.83
Atomization energy at 0 K (kcal/mol): -1443.040404197
Atomization energy at 298.15 K (kcal/mol): -1451.642925078
Atomization enthalpy at 298.15 K (kcal/mol): -1459.939849076
Atomization free energy at 298.15 K (kcal/mol): -1342.849179712