Molecule SMILES: CC1(C)C(CO)C1C=O
Rotational constants A, B, C (GHz): 1.86017, 1.21546, 0.91576
Dipole moment mu (Debye): 3.2421
Isotropic polarizability alpha (Bohr^3): 81.25
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 1378.4394
Zero-point vibrational energy (Hartree): 0.179572
Internal energy at 0 K (Hartree): -424.223151
Internal energy at 298.15 K (Hartree): -424.212657
Enthalpy at 298.15 K (Hartree): -424.211713
Free energy at 298.15 K (Hartree): -424.258647
Heat capacity at 298.15 K (cal/mol K): 38.044
Atomization energy at 0 K (kcal/mol): -1985.007377317
Atomization energy at 298.15 K (kcal/mol): -1997.086298058
Atomization enthalpy at 298.15 K (kcal/mol): -2008.941198086
Atomization free energy at 298.15 K (kcal/mol): -1844.3995531601