Molecule SMILES: CC1(C)C2C3CC3C12
Rotational constants A, B, C (GHz): 3.97118, 1.82804, 1.55364
Dipole moment mu (Debye): 0.2117
Isotropic polarizability alpha (Bohr^3): 78
HOMO energy (Hartree): -0.2025
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.2801
Electronic spatial extent r2 (Bohr^2): 911.1307
Zero-point vibrational energy (Hartree): 0.176926
Internal energy at 0 K (Hartree): -311.790617
Internal energy at 298.15 K (Hartree): -311.782979
Enthalpy at 298.15 K (Hartree): -311.782035
Free energy at 298.15 K (Hartree): -311.821921
Heat capacity at 298.15 K (cal/mol K): 31.025
Atomization energy at 0 K (kcal/mol): -1890.788155985
Atomization energy at 298.15 K (kcal/mol): -1903.7713171951
Atomization enthalpy at 298.15 K (kcal/mol): -1915.033848727
Atomization free energy at 298.15 K (kcal/mol): -1757.188979849