Molecule SMILES: O=CC12CC3=CCC1C23
Rotational constants A, B, C (GHz): 3.62083, 1.48452, 1.21479
Dipole moment mu (Debye): 2.1708
Isotropic polarizability alpha (Bohr^3): 80.91
HOMO energy (Hartree): -0.2186
LUMO energy (Hartree): -0.0444
HOMO-LUMO gap (Hartree): 0.1742
Electronic spatial extent r2 (Bohr^2): 1016.3909
Zero-point vibrational energy (Hartree): 0.135816
Internal energy at 0 K (Hartree): -384.599719
Internal energy at 298.15 K (Hartree): -384.592495
Enthalpy at 298.15 K (Hartree): -384.59155
Free energy at 298.15 K (Hartree): -384.631297
Heat capacity at 298.15 K (cal/mol K): 28.458
Atomization energy at 0 K (kcal/mol): -1731.15927902
Atomization energy at 298.15 K (kcal/mol): -1741.736570724
Atomization enthalpy at 298.15 K (kcal/mol): -1751.218859223
Atomization free energy at 298.15 K (kcal/mol): -1615.0908218171