Molecule SMILES: C1C2CC34CC1C23CO4
Rotational constants A, B, C (GHz): 2.96772, 1.91524, 1.75904
Dipole moment mu (Debye): 1.7105
Isotropic polarizability alpha (Bohr^3): 77.53
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0595
HOMO-LUMO gap (Hartree): 0.2876
Electronic spatial extent r2 (Bohr^2): 882.2301
Zero-point vibrational energy (Hartree): 0.161492
Internal energy at 0 K (Hartree): -385.794781
Internal energy at 298.15 K (Hartree): -385.788287
Enthalpy at 298.15 K (Hartree): -385.787343
Free energy at 298.15 K (Hartree): -385.8251
Heat capacity at 298.15 K (cal/mol K): 27.896
Atomization energy at 0 K (kcal/mol): -1853.2198196641
Atomization energy at 298.15 K (kcal/mol): -1866.0322984261
Atomization enthalpy at 298.15 K (kcal/mol): -1876.701206444
Atomization free energy at 298.15 K (kcal/mol): -1722.9903668581