Molecule SMILES: CC(=O)CCC1CC1
Rotational constants A, B, C (GHz): 5.69867, 0.84688, 0.78734
Dipole moment mu (Debye): 2.5918
Isotropic polarizability alpha (Bohr^3): 75.89
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0072
HOMO-LUMO gap (Hartree): 0.2336
Electronic spatial extent r2 (Bohr^2): 1488.8657
Zero-point vibrational energy (Hartree): 0.174953
Internal energy at 0 K (Hartree): -349.01896
Internal energy at 298.15 K (Hartree): -349.009595
Enthalpy at 298.15 K (Hartree): -349.008651
Free energy at 298.15 K (Hartree): -349.054429
Heat capacity at 298.15 K (cal/mol K): 33.065
Atomization energy at 0 K (kcal/mol): -1897.399590809
Atomization energy at 298.15 K (kcal/mol): -1909.298416467
Atomization enthalpy at 298.15 K (kcal/mol): -1920.560947999
Atomization free energy at 298.15 K (kcal/mol): -1766.157965986