Molecule SMILES: CC1C2C3C2C1(O)C3C
Rotational constants A, B, C (GHz): 2.3353, 1.6697, 1.41778
Dipole moment mu (Debye): 1.3258
Isotropic polarizability alpha (Bohr^3): 81.5
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0716
HOMO-LUMO gap (Hartree): 0.3157
Electronic spatial extent r2 (Bohr^2): 1062.1299
Zero-point vibrational energy (Hartree): 0.181894
Internal energy at 0 K (Hartree): -387.047567
Internal energy at 298.15 K (Hartree): -387.038954
Enthalpy at 298.15 K (Hartree): -387.03801
Free energy at 298.15 K (Hartree): -387.079953
Heat capacity at 298.15 K (cal/mol K): 34.617
Atomization energy at 0 K (kcal/mol): -2011.5026898241
Atomization energy at 298.15 K (kcal/mol): -2024.7625825031
Atomization enthalpy at 298.15 K (kcal/mol): -2036.617482531
Atomization free energy at 298.15 K (kcal/mol): -1869.1993363491