Molecule SMILES: CCC12CC3(C)C(O1)C23
Rotational constants A, B, C (GHz): 3.95726, 1.16893, 1.08598
Dipole moment mu (Debye): 1.6193
Isotropic polarizability alpha (Bohr^3): 82.42
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): 0.0783
HOMO-LUMO gap (Hartree): 0.2996
Electronic spatial extent r2 (Bohr^2): 1229.5528
Zero-point vibrational energy (Hartree): 0.18127
Internal energy at 0 K (Hartree): -387.039091
Internal energy at 298.15 K (Hartree): -387.030337
Enthalpy at 298.15 K (Hartree): -387.029393
Free energy at 298.15 K (Hartree): -387.07219
Heat capacity at 298.15 K (cal/mol K): 34.139
Atomization energy at 0 K (kcal/mol): -2006.18392354
Atomization energy at 298.15 K (kcal/mol): -2019.3553374501
Atomization enthalpy at 298.15 K (kcal/mol): -2031.210237478
Atomization free energy at 298.15 K (kcal/mol): -1864.3279839821