Molecule SMILES: OC1CC=CC2CC1C2
Rotational constants A, B, C (GHz): 2.29811, 1.81107, 1.37758
Dipole moment mu (Debye): 1.4457
Isotropic polarizability alpha (Bohr^3): 82.09
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.2488
Electronic spatial extent r2 (Bohr^2): 1034.3461
Zero-point vibrational energy (Hartree): 0.185399
Internal energy at 0 K (Hartree): -387.081918
Internal energy at 298.15 K (Hartree): -387.074099
Enthalpy at 298.15 K (Hartree): -387.073155
Free energy at 298.15 K (Hartree): -387.113875
Heat capacity at 298.15 K (cal/mol K): 32.061
Atomization energy at 0 K (kcal/mol): -2033.058251483
Atomization energy at 298.15 K (kcal/mol): -2046.8163863081
Atomization enthalpy at 298.15 K (kcal/mol): -2058.671286336
Atomization free energy at 298.15 K (kcal/mol): -1890.4856966471