Molecule SMILES: CC12CC3(C)C4C(C14)C23
Rotational constants A, B, C (GHz): 2.99364, 1.73956, 1.40751
Dipole moment mu (Debye): 0.0637
Isotropic polarizability alpha (Bohr^3): 85.62
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0954
HOMO-LUMO gap (Hartree): 0.3275
Electronic spatial extent r2 (Bohr^2): 1019.7858
Zero-point vibrational energy (Hartree): 0.182721
Internal energy at 0 K (Hartree): -349.896342
Internal energy at 298.15 K (Hartree): -349.888627
Enthalpy at 298.15 K (Hartree): -349.887683
Free energy at 298.15 K (Hartree): -349.927714
Heat capacity at 298.15 K (cal/mol K): 32.301
Atomization energy at 0 K (kcal/mol): -2053.283494062
Atomization energy at 298.15 K (kcal/mol): -2067.1075173321
Atomization enthalpy at 298.15 K (kcal/mol): -2078.96241736
Atomization free energy at 298.15 K (kcal/mol): -1910.599870133