Molecule SMILES: CC1CC1(O)C(=O)C=O
Rotational constants A, B, C (GHz): 2.88827, 1.22396, 0.99028
Dipole moment mu (Debye): 0.5771
Isotropic polarizability alpha (Bohr^3): 72.03
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.1011
HOMO-LUMO gap (Hartree): 0.1466
Electronic spatial extent r2 (Bohr^2): 1214.9401
Zero-point vibrational energy (Hartree): 0.132418
Internal energy at 0 K (Hartree): -458.968299
Internal energy at 298.15 K (Hartree): -458.958923
Enthalpy at 298.15 K (Hartree): -458.957979
Free energy at 298.15 K (Hartree): -459.002676
Heat capacity at 298.15 K (cal/mol K): 33.998
Atomization energy at 0 K (kcal/mol): -1689.0948407141
Atomization energy at 298.15 K (kcal/mol): -1698.3204780321
Atomization enthalpy at 298.15 K (kcal/mol): -1707.8033940401
Atomization free energy at 298.15 K (kcal/mol): -1574.270733858