Molecule SMILES: CC1CC2CC3CC3C12
Rotational constants A, B, C (GHz): 2.68008, 1.61194, 1.27587
Dipole moment mu (Debye): 0.2689
Isotropic polarizability alpha (Bohr^3): 87.61
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.0765
HOMO-LUMO gap (Hartree): 0.3308
Electronic spatial extent r2 (Bohr^2): 1104.8609
Zero-point vibrational energy (Hartree): 0.208737
Internal energy at 0 K (Hartree): -351.147032
Internal energy at 298.15 K (Hartree): -351.13915
Enthalpy at 298.15 K (Hartree): -351.138206
Free energy at 298.15 K (Hartree): -351.178901
Heat capacity at 298.15 K (cal/mol K): 32.789
Atomization energy at 0 K (kcal/mol): -2210.2511053581
Atomization energy at 298.15 K (kcal/mol): -2225.7474401131
Atomization enthalpy at 298.15 K (kcal/mol): -2238.788332151
Atomization free energy at 298.15 K (kcal/mol): -2054.5083916301