Molecule SMILES: O=C1C2CC3(CCC13)C2
Rotational constants A, B, C (GHz): 2.71, 1.81679, 1.35443
Dipole moment mu (Debye): 3.1108
Isotropic polarizability alpha (Bohr^3): 79.91
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): -0.008
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 987.7925
Zero-point vibrational energy (Hartree): 0.161782
Internal energy at 0 K (Hartree): -385.861594
Internal energy at 298.15 K (Hartree): -385.854774
Enthalpy at 298.15 K (Hartree): -385.85383
Free energy at 298.15 K (Hartree): -385.892508
Heat capacity at 298.15 K (cal/mol K): 28.695
Atomization energy at 0 K (kcal/mol): -1895.1455784811
Atomization energy at 298.15 K (kcal/mol): -1907.753489309
Atomization enthalpy at 298.15 K (kcal/mol): -1918.422397327
Atomization free energy at 298.15 K (kcal/mol): -1765.2894935301