Molecule SMILES: CC1(O)C=CC2CC12O
Rotational constants A, B, C (GHz): 2.2026, 1.86353, 1.46298
Dipole moment mu (Debye): 1.2929
Isotropic polarizability alpha (Bohr^3): 75.9
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): 0.0084
HOMO-LUMO gap (Hartree): 0.2321
Electronic spatial extent r2 (Bohr^2): 995.3692
Zero-point vibrational energy (Hartree): 0.158127
Internal energy at 0 K (Hartree): -423.019593
Internal energy at 298.15 K (Hartree): -423.010999
Enthalpy at 298.15 K (Hartree): -423.010054
Free energy at 298.15 K (Hartree): -423.05197
Heat capacity at 298.15 K (cal/mol K): 34.416
Atomization energy at 0 K (kcal/mol): -1857.6155202091
Atomization energy at 298.15 K (kcal/mol): -1869.1096025621
Atomization enthalpy at 298.15 K (kcal/mol): -1879.777883071
Atomization free energy at 298.15 K (kcal/mol): -1728.4214572531