Molecule SMILES: CC(C)(C)CC(=O)C=O
Rotational constants A, B, C (GHz): 2.69268, 0.97887, 0.8582
Dipole moment mu (Debye): 1.0188
Isotropic polarizability alpha (Bohr^3): 79.61
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.0947
HOMO-LUMO gap (Hartree): 0.1542
Electronic spatial extent r2 (Bohr^2): 1447.1455
Zero-point vibrational energy (Hartree): 0.177789
Internal energy at 0 K (Hartree): -424.258286
Internal energy at 298.15 K (Hartree): -424.24756
Enthalpy at 298.15 K (Hartree): -424.246616
Free energy at 298.15 K (Hartree): -424.294481
Heat capacity at 298.15 K (cal/mol K): 38.741
Atomization energy at 0 K (kcal/mol): -2007.0549060321
Atomization energy at 298.15 K (kcal/mol): -2018.9882446851
Atomization enthalpy at 298.15 K (kcal/mol): -2030.8431447131
Atomization free energy at 298.15 K (kcal/mol): -1866.8857106661