Molecule SMILES: CCC12CC3CC1(O)C23
Rotational constants A, B, C (GHz): 2.53838, 1.58518, 1.22801
Dipole moment mu (Debye): 1.3575
Isotropic polarizability alpha (Bohr^3): 82.22
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0752
HOMO-LUMO gap (Hartree): 0.3015
Electronic spatial extent r2 (Bohr^2): 1114.703
Zero-point vibrational energy (Hartree): 0.182455
Internal energy at 0 K (Hartree): -387.043668
Internal energy at 298.15 K (Hartree): -387.035118
Enthalpy at 298.15 K (Hartree): -387.034174
Free energy at 298.15 K (Hartree): -387.076595
Heat capacity at 298.15 K (cal/mol K): 33.959
Atomization energy at 0 K (kcal/mol): -2009.0560322331
Atomization energy at 298.15 K (kcal/mol): -2022.3554579791
Atomization enthalpy at 298.15 K (kcal/mol): -2034.210358007
Atomization free energy at 298.15 K (kcal/mol): -1867.0921611271