Molecule SMILES: CCC12CC3C(C1)C3O2
Rotational constants A, B, C (GHz): 3.46898, 1.4081, 1.35738
Dipole moment mu (Debye): 1.2378
Isotropic polarizability alpha (Bohr^3): 80.03
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0836
HOMO-LUMO gap (Hartree): 0.3119
Electronic spatial extent r2 (Bohr^2): 1065.1397
Zero-point vibrational energy (Hartree): 0.184792
Internal energy at 0 K (Hartree): -387.10091
Internal energy at 298.15 K (Hartree): -387.093378
Enthalpy at 298.15 K (Hartree): -387.092434
Free energy at 298.15 K (Hartree): -387.132651
Heat capacity at 298.15 K (cal/mol K): 31.15
Atomization energy at 0 K (kcal/mol): -2044.9759024111
Atomization energy at 298.15 K (kcal/mol): -2058.9141323191
Atomization enthalpy at 298.15 K (kcal/mol): -2070.769032347
Atomization free energy at 298.15 K (kcal/mol): -1902.2678056311