Molecule SMILES: O=CCC1CC2CC1C2
Rotational constants A, B, C (GHz): 4.02572, 0.96857, 0.93081
Dipole moment mu (Debye): 2.7871
Isotropic polarizability alpha (Bohr^3): 82.66
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.2279
Electronic spatial extent r2 (Bohr^2): 1331.5009
Zero-point vibrational energy (Hartree): 0.184115
Internal energy at 0 K (Hartree): -387.092144
Internal energy at 298.15 K (Hartree): -387.084071
Enthalpy at 298.15 K (Hartree): -387.083127
Free energy at 298.15 K (Hartree): -387.125674
Heat capacity at 298.15 K (cal/mol K): 31.257
Atomization energy at 0 K (kcal/mol): -2039.4751585171
Atomization energy at 298.15 K (kcal/mol): -2053.073906056
Atomization enthalpy at 298.15 K (kcal/mol): -2064.928806084
Atomization free energy at 298.15 K (kcal/mol): -1897.8896753381