Molecule SMILES: OC12C3CC1C=CCC23
Rotational constants A, B, C (GHz): 2.49361, 1.70808, 1.62458
Dipole moment mu (Debye): 1.2025
Isotropic polarizability alpha (Bohr^3): 78.88
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0214
HOMO-LUMO gap (Hartree): 0.2473
Electronic spatial extent r2 (Bohr^2): 962.9233
Zero-point vibrational energy (Hartree): 0.161315
Internal energy at 0 K (Hartree): -385.868291
Internal energy at 298.15 K (Hartree): -385.860949
Enthalpy at 298.15 K (Hartree): -385.860005
Free energy at 298.15 K (Hartree): -385.899558
Heat capacity at 298.15 K (cal/mol K): 30.323
Atomization energy at 0 K (kcal/mol): -1899.348006254
Atomization energy at 298.15 K (kcal/mol): -1911.628357384
Atomization enthalpy at 298.15 K (kcal/mol): -1922.297265402
Atomization free energy at 298.15 K (kcal/mol): -1769.71343198