Molecule SMILES: CC(C)(O)C1CCC1=O
Rotational constants A, B, C (GHz): 2.4353, 1.37436, 1.09004
Dipole moment mu (Debye): 3.77
Isotropic polarizability alpha (Bohr^3): 78.91
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): -0.0179
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 1209.1064
Zero-point vibrational energy (Hartree): 0.179077
Internal energy at 0 K (Hartree): -424.242928
Internal energy at 298.15 K (Hartree): -424.232827
Enthalpy at 298.15 K (Hartree): -424.231883
Free energy at 298.15 K (Hartree): -424.278064
Heat capacity at 298.15 K (cal/mol K): 37.724
Atomization energy at 0 K (kcal/mol): -1997.4176228101
Atomization energy at 298.15 K (kcal/mol): -2009.743154588
Atomization enthalpy at 298.15 K (kcal/mol): -2021.598054616
Atomization free energy at 298.15 K (kcal/mol): -1856.583895413