Molecule SMILES: OC1CC=CC2(O)CC12
Rotational constants A, B, C (GHz): 2.63744, 1.50821, 1.11675
Dipole moment mu (Debye): 1.6752
Isotropic polarizability alpha (Bohr^3): 76.42
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2447
Electronic spatial extent r2 (Bohr^2): 1113.2938
Zero-point vibrational energy (Hartree): 0.15946
Internal energy at 0 K (Hartree): -423.018118
Internal energy at 298.15 K (Hartree): -423.009785
Enthalpy at 298.15 K (Hartree): -423.008841
Free energy at 298.15 K (Hartree): -423.050429
Heat capacity at 298.15 K (cal/mol K): 33.35
Atomization energy at 0 K (kcal/mol): -1856.6899444341
Atomization energy at 298.15 K (kcal/mol): -1868.3478066361
Atomization enthalpy at 298.15 K (kcal/mol): -1879.016714654
Atomization free energy at 298.15 K (kcal/mol): -1727.4544658841