Molecule SMILES: O=CN1CC2CC2C=C1
Rotational constants A, B, C (GHz): 3.60675, 1.25714, 1.07129
Dipole moment mu (Debye): 3.9352
Isotropic polarizability alpha (Bohr^3): 80.85
HOMO energy (Hartree): -0.2109
LUMO energy (Hartree): -0.005
HOMO-LUMO gap (Hartree): 0.2059
Electronic spatial extent r2 (Bohr^2): 1139.7581
Zero-point vibrational energy (Hartree): 0.150212
Internal energy at 0 K (Hartree): -401.976481
Internal energy at 298.15 K (Hartree): -401.968967
Enthalpy at 298.15 K (Hartree): -401.968023
Free energy at 298.15 K (Hartree): -402.008593
Heat capacity at 298.15 K (cal/mol K): 29.373
Atomization energy at 0 K (kcal/mol): -1818.63403362
Atomization energy at 298.15 K (kcal/mol): -1829.917272949
Atomization enthalpy at 298.15 K (kcal/mol): -1839.993184962
Atomization free energy at 298.15 K (kcal/mol): -1695.9070784181