Molecule SMILES: CN=C1CCO1
Rotational constants A, B, C (GHz): 9.86113, 2.62587, 2.15831
Dipole moment mu (Debye): 2.0739
Isotropic polarizability alpha (Bohr^3): 52.85
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0325
HOMO-LUMO gap (Hartree): 0.28
Electronic spatial extent r2 (Bohr^2): 592.3635
Zero-point vibrational energy (Hartree): 0.108198
Internal energy at 0 K (Hartree): -286.484121
Internal energy at 298.15 K (Hartree): -286.477884
Enthalpy at 298.15 K (Hartree): -286.47694
Free energy at 298.15 K (Hartree): -286.514266
Heat capacity at 298.15 K (cal/mol K): 21.051
Atomization energy at 0 K (kcal/mol): -1221.560475138
Atomization energy at 298.15 K (kcal/mol): -1229.200397213
Atomization enthalpy at 298.15 K (kcal/mol): -1236.313211728
Atomization free energy at 298.15 K (kcal/mol): -1138.35152672