Molecule SMILES: CC1(CCC12CC2)C
Rotational constants A, B, C (GHz): 2.67558, 1.90624, 1.68392
Dipole moment mu (Debye): 0.1259
Isotropic polarizability alpha (Bohr^3): 81.65
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): 0.0851
HOMO-LUMO gap (Hartree): 0.3458
Electronic spatial extent r2 (Bohr^2): 954.6655
Zero-point vibrational energy (Hartree): 0.199449
Internal energy at 0 K (Hartree): -313.055637
Internal energy at 298.15 K (Hartree): -313.047005
Enthalpy at 298.15 K (Hartree): -313.04606
Free energy at 298.15 K (Hartree): -313.088078
Heat capacity at 298.15 K (cal/mol K): 34.049
Atomization energy at 0 K (kcal/mol): -2056.747971251
Atomization energy at 298.15 K (kcal/mol): -2070.8844940031
Atomization enthalpy at 298.15 K (kcal/mol): -2083.332390036
Atomization free energy at 298.15 K (kcal/mol): -1910.491311076