Molecule SMILES: O=CN1CC2CC1C=C2
Rotational constants A, B, C (GHz): 3.47721, 1.36752, 1.29677
Dipole moment mu (Debye): 4.0853
Isotropic polarizability alpha (Bohr^3): 77.3
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): -0.0016
HOMO-LUMO gap (Hartree): 0.2323
Electronic spatial extent r2 (Bohr^2): 1032.0349
Zero-point vibrational energy (Hartree): 0.150866
Internal energy at 0 K (Hartree): -401.976201
Internal energy at 298.15 K (Hartree): -401.969207
Enthalpy at 298.15 K (Hartree): -401.968262
Free energy at 298.15 K (Hartree): -402.007938
Heat capacity at 298.15 K (cal/mol K): 27.963
Atomization energy at 0 K (kcal/mol): -1818.4583311
Atomization energy at 298.15 K (kcal/mol): -1830.067875109
Atomization enthalpy at 298.15 K (kcal/mol): -1840.143159613
Atomization free energy at 298.15 K (kcal/mol): -1695.496060023