Molecule SMILES: CC12CC3C1C2C3(C)C
Rotational constants A, B, C (GHz): 3.06201, 1.34847, 1.28277
Dipole moment mu (Debye): 0.294
Isotropic polarizability alpha (Bohr^3): 89.54
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0926
HOMO-LUMO gap (Hartree): 0.3308
Electronic spatial extent r2 (Bohr^2): 1158.8477
Zero-point vibrational energy (Hartree): 0.205057
Internal energy at 0 K (Hartree): -351.119725
Internal energy at 298.15 K (Hartree): -351.110829
Enthalpy at 298.15 K (Hartree): -351.109885
Free energy at 298.15 K (Hartree): -351.15227
Heat capacity at 298.15 K (cal/mol K): 36.097
Atomization energy at 0 K (kcal/mol): -2193.1157170951
Atomization energy at 298.15 K (kcal/mol): -2207.9757577241
Atomization enthalpy at 298.15 K (kcal/mol): -2221.016649762
Atomization free energy at 298.15 K (kcal/mol): -2037.797199451