Molecule SMILES: OC12CC(C1)C=CCC2
Rotational constants A, B, C (GHz): 2.64972, 1.66748, 1.25066
Dipole moment mu (Debye): 1.3691
Isotropic polarizability alpha (Bohr^3): 82.65
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2531
Electronic spatial extent r2 (Bohr^2): 1066.0798
Zero-point vibrational energy (Hartree): 0.184617
Internal energy at 0 K (Hartree): -387.089351
Internal energy at 298.15 K (Hartree): -387.081452
Enthalpy at 298.15 K (Hartree): -387.080508
Free energy at 298.15 K (Hartree): -387.121084
Heat capacity at 298.15 K (cal/mol K): 32.725
Atomization energy at 0 K (kcal/mol): -2037.7225258801
Atomization energy at 298.15 K (kcal/mol): -2051.430459985
Atomization enthalpy at 298.15 K (kcal/mol): -2063.285360013
Atomization free energy at 298.15 K (kcal/mol): -1895.0094090281