Molecule SMILES: O=CCC1C2CC1CC2
Rotational constants A, B, C (GHz): 3.83669, 0.96487, 0.93477
Dipole moment mu (Debye): 2.712
Isotropic polarizability alpha (Bohr^3): 82.66
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0193
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 1341.8044
Zero-point vibrational energy (Hartree): 0.183967
Internal energy at 0 K (Hartree): -387.090503
Internal energy at 298.15 K (Hartree): -387.082323
Enthalpy at 298.15 K (Hartree): -387.081379
Free energy at 298.15 K (Hartree): -387.124339
Heat capacity at 298.15 K (cal/mol K): 31.452
Atomization energy at 0 K (kcal/mol): -2038.4454162481
Atomization energy at 298.15 K (kcal/mol): -2051.977020324
Atomization enthalpy at 298.15 K (kcal/mol): -2063.831920352
Atomization free energy at 298.15 K (kcal/mol): -1897.051950823