Molecule SMILES: CC1C2(C)C3CC3C12C
Rotational constants A, B, C (GHz): 1.81199, 1.6216, 1.54677
Dipole moment mu (Debye): 0.281
Isotropic polarizability alpha (Bohr^3): 89.9
HOMO energy (Hartree): -0.1955
LUMO energy (Hartree): 0.0869
HOMO-LUMO gap (Hartree): 0.2824
Electronic spatial extent r2 (Bohr^2): 1139.0531
Zero-point vibrational energy (Hartree): 0.204333
Internal energy at 0 K (Hartree): -351.089945
Internal energy at 298.15 K (Hartree): -351.080367
Enthalpy at 298.15 K (Hartree): -351.079423
Free energy at 298.15 K (Hartree): -351.123445
Heat capacity at 298.15 K (cal/mol K): 37.349
Atomization energy at 0 K (kcal/mol): -2174.428499075
Atomization energy at 298.15 K (kcal/mol): -2188.8605785661
Atomization enthalpy at 298.15 K (kcal/mol): -2201.901470604
Atomization free energy at 298.15 K (kcal/mol): -2019.7092525261