Molecule SMILES: CCC12CC=CC1C2O
Rotational constants A, B, C (GHz): 2.56983, 1.37734, 1.20363
Dipole moment mu (Debye): 1.5046
Isotropic polarizability alpha (Bohr^3): 82.85
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.2336
Electronic spatial extent r2 (Bohr^2): 1162.5503
Zero-point vibrational energy (Hartree): 0.182619
Internal energy at 0 K (Hartree): -387.089274
Internal energy at 298.15 K (Hartree): -387.080493
Enthalpy at 298.15 K (Hartree): -387.079549
Free energy at 298.15 K (Hartree): -387.122313
Heat capacity at 298.15 K (cal/mol K): 34.456
Atomization energy at 0 K (kcal/mol): -2037.6742076871
Atomization energy at 298.15 K (kcal/mol): -2050.8286788541
Atomization enthalpy at 298.15 K (kcal/mol): -2062.683578882
Atomization free energy at 298.15 K (kcal/mol): -1895.7806175891