Molecule SMILES: N=C1OCC1CC=O
Rotational constants A, B, C (GHz): 4.25977, 1.27993, 1.03063
Dipole moment mu (Debye): 3.3277
Isotropic polarizability alpha (Bohr^3): 62.87
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): -0.0265
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 1076.5192
Zero-point vibrational energy (Hartree): 0.118076
Internal energy at 0 K (Hartree): -399.802289
Internal energy at 298.15 K (Hartree): -399.794484
Enthalpy at 298.15 K (Hartree): -399.79354
Free energy at 298.15 K (Hartree): -399.835572
Heat capacity at 298.15 K (cal/mol K): 27.045
Atomization energy at 0 K (kcal/mol): -1476.841803991
Atomization energy at 298.15 K (kcal/mol): -1485.275524951
Atomization enthalpy at 298.15 K (kcal/mol): -1493.573076458
Atomization free energy at 298.15 K (kcal/mol): -1377.091718333