Molecule SMILES: OC1C2CCC=CC12O
Rotational constants A, B, C (GHz): 2.17819, 1.66342, 1.37752
Dipole moment mu (Debye): 2.7817
Isotropic polarizability alpha (Bohr^3): 76.36
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0005
HOMO-LUMO gap (Hartree): 0.2341
Electronic spatial extent r2 (Bohr^2): 1044.4018
Zero-point vibrational energy (Hartree): 0.159844
Internal energy at 0 K (Hartree): -423.015164
Internal energy at 298.15 K (Hartree): -423.00685
Enthalpy at 298.15 K (Hartree): -423.005905
Free energy at 298.15 K (Hartree): -423.047551
Heat capacity at 298.15 K (cal/mol K): 33.032
Atomization energy at 0 K (kcal/mol): -1854.8362828481
Atomization energy at 298.15 K (kcal/mol): -1866.506067721
Atomization enthalpy at 298.15 K (kcal/mol): -1877.17434823
Atomization free energy at 298.15 K (kcal/mol): -1725.6484949821