Molecule SMILES: OC1C=C2CC3C1C23
Rotational constants A, B, C (GHz): 4.19222, 2.0793, 1.85873
Dipole moment mu (Debye): 0.6404
Isotropic polarizability alpha (Bohr^3): 71.45
HOMO energy (Hartree): -0.2112
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.1806
Electronic spatial extent r2 (Bohr^2): 760.2856
Zero-point vibrational energy (Hartree): 0.131213
Internal energy at 0 K (Hartree): -346.49222
Internal energy at 298.15 K (Hartree): -346.485953
Enthalpy at 298.15 K (Hartree): -346.485009
Free energy at 298.15 K (Hartree): -346.522253
Heat capacity at 298.15 K (cal/mol K): 25.697
Atomization energy at 0 K (kcal/mol): -1567.550739977
Atomization energy at 298.15 K (kcal/mol): -1577.839377541
Atomization enthalpy at 298.15 K (kcal/mol): -1586.729925053
Atomization free energy at 298.15 K (kcal/mol): -1459.639899774