Molecule SMILES: CCCC1CC2C(C)C12
Rotational constants A, B, C (GHz): 3.04311, 0.89175, 0.80281
Dipole moment mu (Debye): 0.2068
Isotropic polarizability alpha (Bohr^3): 93.1
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0832
HOMO-LUMO gap (Hartree): 0.3283
Electronic spatial extent r2 (Bohr^2): 1600.3709
Zero-point vibrational energy (Hartree): 0.228981
Internal energy at 0 K (Hartree): -352.334287
Internal energy at 298.15 K (Hartree): -352.324345
Enthalpy at 298.15 K (Hartree): -352.323401
Free energy at 298.15 K (Hartree): -352.369388
Heat capacity at 298.15 K (cal/mol K): 37.85
Atomization energy at 0 K (kcal/mol): -2327.4126832391
Atomization energy at 298.15 K (kcal/mol): -2343.3934549421
Atomization enthalpy at 298.15 K (kcal/mol): -2357.62033899
Atomization free energy at 298.15 K (kcal/mol): -2160.3271168271