Molecule SMILES: CC1C2C1C1(CO1)C2C
Rotational constants A, B, C (GHz): 2.60747, 1.36553, 1.08662
Dipole moment mu (Debye): 1.8578
Isotropic polarizability alpha (Bohr^3): 83.27
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.0853
HOMO-LUMO gap (Hartree): 0.3398
Electronic spatial extent r2 (Bohr^2): 1219.1503
Zero-point vibrational energy (Hartree): 0.181372
Internal energy at 0 K (Hartree): -387.046748
Internal energy at 298.15 K (Hartree): -387.037811
Enthalpy at 298.15 K (Hartree): -387.036866
Free energy at 298.15 K (Hartree): -387.079999
Heat capacity at 298.15 K (cal/mol K): 34.414
Atomization energy at 0 K (kcal/mol): -2010.988759953
Atomization energy at 298.15 K (kcal/mol): -2024.0453397161
Atomization enthalpy at 298.15 K (kcal/mol): -2035.899612235
Atomization free energy at 298.15 K (kcal/mol): -1869.2282017631