Molecule SMILES: O=CCC12CC3CC1C23
Rotational constants A, B, C (GHz): 4.09223, 1.01869, 0.99719
Dipole moment mu (Debye): 2.9046
Isotropic polarizability alpha (Bohr^3): 79.71
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0199
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 1250.9371
Zero-point vibrational energy (Hartree): 0.159165
Internal energy at 0 K (Hartree): -385.848587
Internal energy at 298.15 K (Hartree): -385.840698
Enthalpy at 298.15 K (Hartree): -385.839754
Free energy at 298.15 K (Hartree): -385.881842
Heat capacity at 298.15 K (cal/mol K): 30.257
Atomization energy at 0 K (kcal/mol): -1886.9835689181
Atomization energy at 298.15 K (kcal/mol): -1898.920672625
Atomization enthalpy at 298.15 K (kcal/mol): -1909.589580643
Atomization free energy at 298.15 K (kcal/mol): -1758.5964825361