Molecule SMILES: OC12CC(C1)COC2=O
Rotational constants A, B, C (GHz): 2.4611, 2.02992, 1.35661
Dipole moment mu (Debye): 3.8294
Isotropic polarizability alpha (Bohr^3): 67.64
HOMO energy (Hartree): -0.2694
LUMO energy (Hartree): 0.0062
HOMO-LUMO gap (Hartree): 0.2757
Electronic spatial extent r2 (Bohr^2): 946.5899
Zero-point vibrational energy (Hartree): 0.137789
Internal energy at 0 K (Hartree): -458.997121
Internal energy at 298.15 K (Hartree): -458.989973
Enthalpy at 298.15 K (Hartree): -458.989029
Free energy at 298.15 K (Hartree): -459.028401
Heat capacity at 298.15 K (cal/mol K): 28.832
Atomization energy at 0 K (kcal/mol): -1707.1809051121
Atomization energy at 298.15 K (kcal/mol): -1717.8046324821
Atomization enthalpy at 298.15 K (kcal/mol): -1727.2875484901
Atomization free energy at 298.15 K (kcal/mol): -1590.413402883