Molecule SMILES: CCC(C)C1(CO1)C=O
Rotational constants A, B, C (GHz): 2.06221, 1.32598, 0.97748
Dipole moment mu (Debye): 2.0525
Isotropic polarizability alpha (Bohr^3): 79.27
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): -0.0355
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 1313.4281
Zero-point vibrational energy (Hartree): 0.179556
Internal energy at 0 K (Hartree): -424.221468
Internal energy at 298.15 K (Hartree): -424.211345
Enthalpy at 298.15 K (Hartree): -424.210401
Free energy at 298.15 K (Hartree): -424.256772
Heat capacity at 298.15 K (cal/mol K): 36.82
Atomization energy at 0 K (kcal/mol): -1983.9512796701
Atomization energy at 298.15 K (kcal/mol): -1996.2630062501
Atomization enthalpy at 298.15 K (kcal/mol): -2008.117906278
Atomization free energy at 298.15 K (kcal/mol): -1843.2229737851