Molecule SMILES: OC12CC1C(=O)C1CC21
Rotational constants A, B, C (GHz): 2.6006, 1.65921, 1.29193
Dipole moment mu (Debye): 2.5959
Isotropic polarizability alpha (Bohr^3): 71.91
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): -0.0203
HOMO-LUMO gap (Hartree): 0.2115
Electronic spatial extent r2 (Bohr^2): 1003.904
Zero-point vibrational energy (Hartree): 0.136424
Internal energy at 0 K (Hartree): -421.816498
Internal energy at 298.15 K (Hartree): -421.809109
Enthalpy at 298.15 K (Hartree): -421.808165
Free energy at 298.15 K (Hartree): -421.848028
Heat capacity at 298.15 K (cal/mol K): 30.009
Atomization energy at 0 K (kcal/mol): -1730.5141997681
Atomization energy at 298.15 K (kcal/mol): -1740.9873249781
Atomization enthalpy at 298.15 K (kcal/mol): -1750.470240986
Atomization free energy at 298.15 K (kcal/mol): -1614.1595984611