Molecule SMILES: CC1CC=CC1(O)C=O
Rotational constants A, B, C (GHz): 2.03693, 1.558, 1.3434
Dipole moment mu (Debye): 3.1465
Isotropic polarizability alpha (Bohr^3): 77.06
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0335
HOMO-LUMO gap (Hartree): 0.2142
Electronic spatial extent r2 (Bohr^2): 1091.9602
Zero-point vibrational energy (Hartree): 0.157472
Internal energy at 0 K (Hartree): -423.047677
Internal energy at 298.15 K (Hartree): -423.038485
Enthalpy at 298.15 K (Hartree): -423.037541
Free energy at 298.15 K (Hartree): -423.081605
Heat capacity at 298.15 K (cal/mol K): 34.266
Atomization energy at 0 K (kcal/mol): -1875.2384829651
Atomization energy at 298.15 K (kcal/mol): -1886.3573149361
Atomization enthalpy at 298.15 K (kcal/mol): -1897.026222954
Atomization free energy at 298.15 K (kcal/mol): -1747.0176864681