Molecule SMILES: CCCC12CC3C(O1)C23
Rotational constants A, B, C (GHz): 4.42172, 0.98168, 0.94392
Dipole moment mu (Debye): 1.4773
Isotropic polarizability alpha (Bohr^3): 81.92
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0783
HOMO-LUMO gap (Hartree): 0.3044
Electronic spatial extent r2 (Bohr^2): 1356.1281
Zero-point vibrational energy (Hartree): 0.18221
Internal energy at 0 K (Hartree): -387.032088
Internal energy at 298.15 K (Hartree): -387.023656
Enthalpy at 298.15 K (Hartree): -387.022712
Free energy at 298.15 K (Hartree): -387.065463
Heat capacity at 298.15 K (cal/mol K): 32.802
Atomization energy at 0 K (kcal/mol): -2001.7894780131
Atomization energy at 298.15 K (kcal/mol): -2015.1629498211
Atomization enthalpy at 298.15 K (kcal/mol): -2027.017849849
Atomization free energy at 298.15 K (kcal/mol): -1860.1067309391