Molecule SMILES: C1CC2C3CC(C3)C12
Rotational constants A, B, C (GHz): 4.00311, 2.11884, 1.95504
Dipole moment mu (Debye): 0.1172
Isotropic polarizability alpha (Bohr^3): 77.17
HOMO energy (Hartree): -0.2735
LUMO energy (Hartree): 0.0896
HOMO-LUMO gap (Hartree): 0.3631
Electronic spatial extent r2 (Bohr^2): 798.355
Zero-point vibrational energy (Hartree): 0.181437
Internal energy at 0 K (Hartree): -311.846278
Internal energy at 298.15 K (Hartree): -311.840344
Enthalpy at 298.15 K (Hartree): -311.8394
Free energy at 298.15 K (Hartree): -311.875861
Heat capacity at 298.15 K (cal/mol K): 25.961
Atomization energy at 0 K (kcal/mol): -1925.715934434
Atomization energy at 298.15 K (kcal/mol): -1939.7683709801
Atomization enthalpy at 298.15 K (kcal/mol): -1951.030902512
Atomization free energy at 298.15 K (kcal/mol): -1791.036815309