Molecule SMILES: CC1CCC(CO)CC1
Rotational constants A, B, C (GHz): 3.07547, 0.96134, 0.85583
Dipole moment mu (Debye): 1.2267
Isotropic polarizability alpha (Bohr^3): 88.4
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.3391
Electronic spatial extent r2 (Bohr^2): 1486.0988
Zero-point vibrational energy (Hartree): 0.230627
Internal energy at 0 K (Hartree): -389.516102
Internal energy at 298.15 K (Hartree): -389.506387
Enthalpy at 298.15 K (Hartree): -389.505443
Free energy at 298.15 K (Hartree): -389.550297
Heat capacity at 298.15 K (cal/mol K): 37.776
Atomization energy at 0 K (kcal/mol): -2304.8273793111
Atomization energy at 298.15 K (kcal/mol): -2320.9499680481
Atomization enthalpy at 298.15 K (kcal/mol): -2335.176852096
Atomization free energy at 298.15 K (kcal/mol): -2136.9172660731