Molecule SMILES: CC1N=C(C)OCC1O
Rotational constants A, B, C (GHz): 2.41904, 1.48637, 1.11882
Dipole moment mu (Debye): 1.4178
Isotropic polarizability alpha (Bohr^3): 76.64
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.2617
Electronic spatial extent r2 (Bohr^2): 1172.1576
Zero-point vibrational energy (Hartree): 0.170256
Internal energy at 0 K (Hartree): -440.311136
Internal energy at 298.15 K (Hartree): -440.301606
Enthalpy at 298.15 K (Hartree): -440.300662
Free energy at 298.15 K (Hartree): -440.346067
Heat capacity at 298.15 K (cal/mol K): 34.976
Atomization energy at 0 K (kcal/mol): -1891.614585338
Atomization energy at 298.15 K (kcal/mol): -1903.409244502
Atomization enthalpy at 298.15 K (kcal/mol): -1914.671148525
Atomization free energy at 298.15 K (kcal/mol): -1757.029592563