Molecule SMILES: CC1CC2CC2C2CC12
Rotational constants A, B, C (GHz): 2.67933, 1.55333, 1.17503
Dipole moment mu (Debye): 0.3056
Isotropic polarizability alpha (Bohr^3): 87.97
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.3159
Electronic spatial extent r2 (Bohr^2): 1151.1646
Zero-point vibrational energy (Hartree): 0.208724
Internal energy at 0 K (Hartree): -351.147537
Internal energy at 298.15 K (Hartree): -351.139545
Enthalpy at 298.15 K (Hartree): -351.138601
Free energy at 298.15 K (Hartree): -351.179454
Heat capacity at 298.15 K (cal/mol K): 33.442
Atomization energy at 0 K (kcal/mol): -2210.567997403
Atomization energy at 298.15 K (kcal/mol): -2225.9953061681
Atomization enthalpy at 298.15 K (kcal/mol): -2239.036198206
Atomization free energy at 298.15 K (kcal/mol): -2054.8554041071