Molecule SMILES: CCC12CC1CC2C
Rotational constants A, B, C (GHz): 2.83015, 1.77524, 1.36458
Dipole moment mu (Debye): 0.3219
Isotropic polarizability alpha (Bohr^3): 81.82
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.3224
Electronic spatial extent r2 (Bohr^2): 1038.1659
Zero-point vibrational energy (Hartree): 0.200166
Internal energy at 0 K (Hartree): -313.053658
Internal energy at 298.15 K (Hartree): -313.044963
Enthalpy at 298.15 K (Hartree): -313.044019
Free energy at 298.15 K (Hartree): -313.086526
Heat capacity at 298.15 K (cal/mol K): 33.394
Atomization energy at 0 K (kcal/mol): -2055.50613094
Atomization energy at 298.15 K (kcal/mol): -2069.6031206251
Atomization enthalpy at 298.15 K (kcal/mol): -2082.051644167
Atomization free energy at 298.15 K (kcal/mol): -1909.517417108