Molecule SMILES: CN1CC1C=O
Rotational constants A, B, C (GHz): 5.71808, 3.36103, 2.64621
Dipole moment mu (Debye): 1.4054
Isotropic polarizability alpha (Bohr^3): 51.92
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): -0.0384
HOMO-LUMO gap (Hartree): 0.1969
Electronic spatial extent r2 (Bohr^2): 527.941
Zero-point vibrational energy (Hartree): 0.107142
Internal energy at 0 K (Hartree): -286.46347
Internal energy at 298.15 K (Hartree): -286.45723
Enthalpy at 298.15 K (Hartree): -286.456285
Free energy at 298.15 K (Hartree): -286.493035
Heat capacity at 298.15 K (cal/mol K): 21.853
Atomization energy at 0 K (kcal/mol): -1208.601786779
Atomization energy at 298.15 K (kcal/mol): -1216.239826327
Atomization enthalpy at 298.15 K (kcal/mol): -1223.352013333
Atomization free energy at 298.15 K (kcal/mol): -1125.028883141