Molecule SMILES: CC(O)CCC1CC1C
Rotational constants A, B, C (GHz): 3.65221, 0.63541, 0.58609
Dipole moment mu (Debye): 1.3545
Isotropic polarizability alpha (Bohr^3): 90.22
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.3279
Electronic spatial extent r2 (Bohr^2): 2017.2336
Zero-point vibrational energy (Hartree): 0.227057
Internal energy at 0 K (Hartree): -389.48699
Internal energy at 298.15 K (Hartree): -389.475902
Enthalpy at 298.15 K (Hartree): -389.474958
Free energy at 298.15 K (Hartree): -389.523884
Heat capacity at 298.15 K (cal/mol K): 40.854
Atomization energy at 0 K (kcal/mol): -2286.559337303
Atomization energy at 298.15 K (kcal/mol): -2301.8203561831
Atomization enthalpy at 298.15 K (kcal/mol): -2316.047240231
Atomization free energy at 298.15 K (kcal/mol): -2120.342870856