Molecule SMILES: O=C1CCC23CC12CC3
Rotational constants A, B, C (GHz): 2.5998, 1.8013, 1.39053
Dipole moment mu (Debye): 3.1541
Isotropic polarizability alpha (Bohr^3): 79.12
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): -0.0086
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 992.2633
Zero-point vibrational energy (Hartree): 0.161235
Internal energy at 0 K (Hartree): -385.887163
Internal energy at 298.15 K (Hartree): -385.879837
Enthalpy at 298.15 K (Hartree): -385.878893
Free energy at 298.15 K (Hartree): -385.918699
Heat capacity at 298.15 K (cal/mol K): 29.797
Atomization energy at 0 K (kcal/mol): -1911.190356102
Atomization energy at 298.15 K (kcal/mol): -1923.4807473761
Atomization enthalpy at 298.15 K (kcal/mol): -1934.149655394
Atomization free energy at 298.15 K (kcal/mol): -1781.724581749