Molecule SMILES: CC1(C)CC1(CO)C=O
Rotational constants A, B, C (GHz): 2.01008, 1.4897, 1.00677
Dipole moment mu (Debye): 2.959
Isotropic polarizability alpha (Bohr^3): 80.2
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.2234
Electronic spatial extent r2 (Bohr^2): 1253.97
Zero-point vibrational energy (Hartree): 0.179555
Internal energy at 0 K (Hartree): -424.226472
Internal energy at 298.15 K (Hartree): -424.216171
Enthalpy at 298.15 K (Hartree): -424.215227
Free energy at 298.15 K (Hartree): -424.261199
Heat capacity at 298.15 K (cal/mol K): 38.123
Atomization energy at 0 K (kcal/mol): -1987.0913347061
Atomization energy at 298.15 K (kcal/mol): -1999.2913646841
Atomization enthalpy at 298.15 K (kcal/mol): -2011.1462647121
Atomization free energy at 298.15 K (kcal/mol): -1846.000956128