Molecule SMILES: OCC1CN1C=O
Rotational constants A, B, C (GHz): 4.09485, 2.3439, 1.81015
Dipole moment mu (Debye): 4.2372
Isotropic polarizability alpha (Bohr^3): 55.21
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0124
HOMO-LUMO gap (Hartree): 0.2597
Electronic spatial extent r2 (Bohr^2): 711.5797
Zero-point vibrational energy (Hartree): 0.112788
Internal energy at 0 K (Hartree): -361.694757
Internal energy at 298.15 K (Hartree): -361.687571
Enthalpy at 298.15 K (Hartree): -361.686627
Free energy at 298.15 K (Hartree): -361.726168
Heat capacity at 298.15 K (cal/mol K): 25.122
Atomization energy at 0 K (kcal/mol): -1313.212557151
Atomization energy at 298.15 K (kcal/mol): -1321.145525929
Atomization enthalpy at 298.15 K (kcal/mol): -1328.85070894
Atomization free energy at 298.15 K (kcal/mol): -1221.41489305