Molecule SMILES: CC(O)C12CC1CCC2
Rotational constants A, B, C (GHz): 3.0099, 1.23353, 1.03648
Dipole moment mu (Debye): 1.328
Isotropic polarizability alpha (Bohr^3): 84.81
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): 0.0715
HOMO-LUMO gap (Hartree): 0.3262
Electronic spatial extent r2 (Bohr^2): 1263.7682
Zero-point vibrational energy (Hartree): 0.206808
Internal energy at 0 K (Hartree): -388.299489
Internal energy at 298.15 K (Hartree): -388.290437
Enthalpy at 298.15 K (Hartree): -388.289492
Free energy at 298.15 K (Hartree): -388.332825
Heat capacity at 298.15 K (cal/mol K): 35.966
Atomization energy at 0 K (kcal/mol): -2169.243392208
Atomization energy at 298.15 K (kcal/mol): -2184.004913924
Atomization enthalpy at 298.15 K (kcal/mol): -2197.045178453
Atomization free energy at 298.15 K (kcal/mol): -2014.165210511