Molecule SMILES: CC1CC(CO)(C1)C=O
Rotational constants A, B, C (GHz): 2.92377, 1.06148, 0.92387
Dipole moment mu (Debye): 3.2017
Isotropic polarizability alpha (Bohr^3): 79.45
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): -0.0316
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 1356.5244
Zero-point vibrational energy (Hartree): 0.180865
Internal energy at 0 K (Hartree): -424.228839
Internal energy at 298.15 K (Hartree): -424.219131
Enthalpy at 298.15 K (Hartree): -424.218187
Free energy at 298.15 K (Hartree): -424.263689
Heat capacity at 298.15 K (cal/mol K): 35.934
Atomization energy at 0 K (kcal/mol): -1988.5766485091
Atomization energy at 298.15 K (kcal/mol): -2001.1487913241
Atomization enthalpy at 298.15 K (kcal/mol): -2013.003691352
Atomization free energy at 298.15 K (kcal/mol): -1847.5634535381