Molecule SMILES: CC(C)(C)C(=O)CC=O
Rotational constants A, B, C (GHz): 2.54545, 1.04822, 0.94418
Dipole moment mu (Debye): 2.4587
Isotropic polarizability alpha (Bohr^3): 80.08
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0417
HOMO-LUMO gap (Hartree): 0.2052
Electronic spatial extent r2 (Bohr^2): 1369.6143
Zero-point vibrational energy (Hartree): 0.177977
Internal energy at 0 K (Hartree): -424.263087
Internal energy at 298.15 K (Hartree): -424.252225
Enthalpy at 298.15 K (Hartree): -424.251281
Free energy at 298.15 K (Hartree): -424.299861
Heat capacity at 298.15 K (cal/mol K): 38.74
Atomization energy at 0 K (kcal/mol): -2010.0675767411
Atomization energy at 298.15 K (kcal/mol): -2021.9155741701
Atomization enthalpy at 298.15 K (kcal/mol): -2033.770474198
Atomization free energy at 298.15 K (kcal/mol): -1870.2617090861