Molecule SMILES: CC1CC1(O)C(O)C=O
Rotational constants A, B, C (GHz): 3.2043, 1.07076, 0.95603
Dipole moment mu (Debye): 2.2809
Isotropic polarizability alpha (Bohr^3): 72.7
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): -0.0354
HOMO-LUMO gap (Hartree): 0.2163
Electronic spatial extent r2 (Bohr^2): 1288.2813
Zero-point vibrational energy (Hartree): 0.155842
Internal energy at 0 K (Hartree): -460.155612
Internal energy at 298.15 K (Hartree): -460.145795
Enthalpy at 298.15 K (Hartree): -460.144851
Free energy at 298.15 K (Hartree): -460.190226
Heat capacity at 298.15 K (cal/mol K): 36.218
Atomization energy at 0 K (kcal/mol): -1806.2928141171
Atomization energy at 298.15 K (kcal/mol): -1817.0188254541
Atomization enthalpy at 298.15 K (kcal/mol): -1827.6877334721
Atomization free energy at 298.15 K (kcal/mol): -1678.246465122