Molecule SMILES: CC1C2CC3CC1C2C3
Rotational constants A, B, C (GHz): 2.89033, 1.62347, 1.60344
Dipole moment mu (Debye): 0.0665
Isotropic polarizability alpha (Bohr^3): 87.38
HOMO energy (Hartree): -0.267
LUMO energy (Hartree): 0.0806
HOMO-LUMO gap (Hartree): 0.3476
Electronic spatial extent r2 (Bohr^2): 1011.1339
Zero-point vibrational energy (Hartree): 0.210432
Internal energy at 0 K (Hartree): -351.17658
Internal energy at 298.15 K (Hartree): -351.169469
Enthalpy at 298.15 K (Hartree): -351.168525
Free energy at 298.15 K (Hartree): -351.207525
Heat capacity at 298.15 K (cal/mol K): 30.895
Atomization energy at 0 K (kcal/mol): -2228.79274129
Atomization energy at 298.15 K (kcal/mol): -2244.7728854841
Atomization enthalpy at 298.15 K (kcal/mol): -2257.813777522
Atomization free energy at 298.15 K (kcal/mol): -2072.470209246