Molecule SMILES: OC1CC1C1=CNC=C1
Rotational constants A, B, C (GHz): 3.62494, 1.15646, 1.01206
Dipole moment mu (Debye): 3.1659
Isotropic polarizability alpha (Bohr^3): 78.32
HOMO energy (Hartree): -0.2124
LUMO energy (Hartree): 0.0325
HOMO-LUMO gap (Hartree): 0.2449
Electronic spatial extent r2 (Bohr^2): 1198.8968
Zero-point vibrational energy (Hartree): 0.149026
Internal energy at 0 K (Hartree): -401.962228
Internal energy at 298.15 K (Hartree): -401.95405
Enthalpy at 298.15 K (Hartree): -401.953106
Free energy at 298.15 K (Hartree): -401.995578
Heat capacity at 298.15 K (cal/mol K): 31.504
Atomization energy at 0 K (kcal/mol): -1809.690147843
Atomization energy at 298.15 K (kcal/mol): -1820.5567211961
Atomization enthalpy at 298.15 K (kcal/mol): -1830.632633209
Atomization free energy at 298.15 K (kcal/mol): -1687.7400487831