Molecule SMILES: C1CC2(O1)C1CC2C1
Rotational constants A, B, C (GHz): 4.59254, 1.89566, 1.6288
Dipole moment mu (Debye): 1.5507
Isotropic polarizability alpha (Bohr^3): 71.8
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0984
HOMO-LUMO gap (Hartree): 0.3337
Electronic spatial extent r2 (Bohr^2): 841.4653
Zero-point vibrational energy (Hartree): 0.155549
Internal energy at 0 K (Hartree): -347.736865
Internal energy at 298.15 K (Hartree): -347.730348
Enthalpy at 298.15 K (Hartree): -347.729404
Free energy at 298.15 K (Hartree): -347.767594
Heat capacity at 298.15 K (cal/mol K): 26.038
Atomization energy at 0 K (kcal/mol): -1720.7250593681
Atomization energy at 298.15 K (kcal/mol): -1732.63392517
Atomization enthalpy at 298.15 K (kcal/mol): -1742.710464692
Atomization free energy at 298.15 K (kcal/mol): -1599.880003657