Molecule SMILES: CC1CCC(=O)CC1=O
Rotational constants A, B, C (GHz): 2.73763, 1.33247, 0.97668
Dipole moment mu (Debye): 3.6546
Isotropic polarizability alpha (Bohr^3): 76.63
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0352
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 1216.9592
Zero-point vibrational energy (Hartree): 0.158917
Internal energy at 0 K (Hartree): -423.089353
Internal energy at 298.15 K (Hartree): -423.080664
Enthalpy at 298.15 K (Hartree): -423.07972
Free energy at 298.15 K (Hartree): -423.122961
Heat capacity at 298.15 K (cal/mol K): 32.635
Atomization energy at 0 K (kcal/mol): -1901.3905480491
Atomization energy at 298.15 K (kcal/mol): -1912.8250170471
Atomization enthalpy at 298.15 K (kcal/mol): -1923.4939250651
Atomization free energy at 298.15 K (kcal/mol): -1772.968948672