Molecule SMILES: CC1(CC1)C(CO)C=O
Rotational constants A, B, C (GHz): 2.0293, 1.25649, 1.00395
Dipole moment mu (Debye): 3.8526
Isotropic polarizability alpha (Bohr^3): 78.93
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): -0.0179
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1306.039
Zero-point vibrational energy (Hartree): 0.179599
Internal energy at 0 K (Hartree): -424.215752
Internal energy at 298.15 K (Hartree): -424.205389
Enthalpy at 298.15 K (Hartree): -424.204444
Free energy at 298.15 K (Hartree): -424.251591
Heat capacity at 298.15 K (cal/mol K): 37.415
Atomization energy at 0 K (kcal/mol): -1980.3644382261
Atomization energy at 298.15 K (kcal/mol): -1992.5255626461
Atomization enthalpy at 298.15 K (kcal/mol): -2004.3798351651
Atomization free energy at 298.15 K (kcal/mol): -1839.9718496561