Molecule SMILES: OC1(CC1)C1CC(=O)O1
Rotational constants A, B, C (GHz): 3.52329, 1.15128, 1.01708
Dipole moment mu (Debye): 3.8275
Isotropic polarizability alpha (Bohr^3): 68.22
HOMO energy (Hartree): -0.2743
LUMO energy (Hartree): 0.0082
HOMO-LUMO gap (Hartree): 0.2825
Electronic spatial extent r2 (Bohr^2): 1176.7965
Zero-point vibrational energy (Hartree): 0.134665
Internal energy at 0 K (Hartree): -458.971706
Internal energy at 298.15 K (Hartree): -458.963346
Enthalpy at 298.15 K (Hartree): -458.962402
Free energy at 298.15 K (Hartree): -459.005077
Heat capacity at 298.15 K (cal/mol K): 31.499
Atomization energy at 0 K (kcal/mol): -1691.2327638771
Atomization energy at 298.15 K (kcal/mol): -1701.095950339
Atomization enthalpy at 298.15 K (kcal/mol): -1710.578866347
Atomization free energy at 298.15 K (kcal/mol): -1575.7773829671