Molecule SMILES: CC(CO)C(C)(C)C=O
Rotational constants A, B, C (GHz): 2.38415, 1.03652, 0.94882
Dipole moment mu (Debye): 3.6139
Isotropic polarizability alpha (Bohr^3): 81.83
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0196
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 1394.4208
Zero-point vibrational energy (Hartree): 0.201781
Internal energy at 0 K (Hartree): -425.434153
Internal energy at 298.15 K (Hartree): -425.422737
Enthalpy at 298.15 K (Hartree): -425.421793
Free energy at 298.15 K (Hartree): -425.470659
Heat capacity at 298.15 K (cal/mol K): 41.313
Atomization energy at 0 K (kcal/mol): -2117.0704114211
Atomization energy at 298.15 K (kcal/mol): -2130.347874352
Atomization enthalpy at 298.15 K (kcal/mol): -2143.38876639
Atomization free energy at 298.15 K (kcal/mol): -1963.725409582