Molecule SMILES: OC1C2CC2(C=O)C1O
Rotational constants A, B, C (GHz): 3.29095, 1.22232, 1.05035
Dipole moment mu (Debye): 3.8355
Isotropic polarizability alpha (Bohr^3): 69.87
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0299
HOMO-LUMO gap (Hartree): 0.2169
Electronic spatial extent r2 (Bohr^2): 1140.4241
Zero-point vibrational energy (Hartree): 0.134481
Internal energy at 0 K (Hartree): -458.938598
Internal energy at 298.15 K (Hartree): -458.929903
Enthalpy at 298.15 K (Hartree): -458.928959
Free energy at 298.15 K (Hartree): -458.972107
Heat capacity at 298.15 K (cal/mol K): 32.169
Atomization energy at 0 K (kcal/mol): -1670.4571959051
Atomization energy at 298.15 K (kcal/mol): -1680.1101668521
Atomization enthalpy at 298.15 K (kcal/mol): -1689.5930828601
Atomization free energy at 298.15 K (kcal/mol): -1555.088411237