Molecule SMILES: OC1CC1C1=CON=C1
Rotational constants A, B, C (GHz): 3.73849, 1.15896, 0.97683
Dipole moment mu (Debye): 2.5254
Isotropic polarizability alpha (Bohr^3): 69.93
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.2316
Electronic spatial extent r2 (Bohr^2): 1176.2708
Zero-point vibrational energy (Hartree): 0.124635
Internal energy at 0 K (Hartree): -437.852579
Internal energy at 298.15 K (Hartree): -437.844746
Enthalpy at 298.15 K (Hartree): -437.843802
Free energy at 298.15 K (Hartree): -437.88599
Heat capacity at 298.15 K (cal/mol K): 29.056
Atomization energy at 0 K (kcal/mol): -1604.5511806531
Atomization energy at 298.15 K (kcal/mol): -1613.856511614
Atomization enthalpy at 298.15 K (kcal/mol): -1622.746431617
Atomization free energy at 298.15 K (kcal/mol): -1495.7542977421