Molecule SMILES: CC12CC3C(CC1)C23
Rotational constants A, B, C (GHz): 3.27754, 2.35106, 1.85703
Dipole moment mu (Debye): 0.2038
Isotropic polarizability alpha (Bohr^3): 77.21
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0905
HOMO-LUMO gap (Hartree): 0.3388
Electronic spatial extent r2 (Bohr^2): 821.8255
Zero-point vibrational energy (Hartree): 0.179398
Internal energy at 0 K (Hartree): -311.860725
Internal energy at 298.15 K (Hartree): -311.853925
Enthalpy at 298.15 K (Hartree): -311.852981
Free energy at 298.15 K (Hartree): -311.891036
Heat capacity at 298.15 K (cal/mol K): 28.432
Atomization energy at 0 K (kcal/mol): -1934.781556957
Atomization energy at 298.15 K (kcal/mol): -1948.2905707091
Atomization enthalpy at 298.15 K (kcal/mol): -1959.553102241
Atomization free energy at 298.15 K (kcal/mol): -1800.559264384