Molecule SMILES: CC12CC3=CCC(O1)C23
Rotational constants A, B, C (GHz): 3.38449, 1.77156, 1.42179
Dipole moment mu (Debye): 1.0156
Isotropic polarizability alpha (Bohr^3): 81.51
HOMO energy (Hartree): -0.2194
LUMO energy (Hartree): -0.0078
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 960.0619
Zero-point vibrational energy (Hartree): 0.159955
Internal energy at 0 K (Hartree): -385.835951
Internal energy at 298.15 K (Hartree): -385.828782
Enthalpy at 298.15 K (Hartree): -385.827838
Free energy at 298.15 K (Hartree): -385.866911
Heat capacity at 298.15 K (cal/mol K): 29.815
Atomization energy at 0 K (kcal/mol): -1879.0543651941
Atomization energy at 298.15 K (kcal/mol): -1891.4432753811
Atomization enthalpy at 298.15 K (kcal/mol): -1902.112183399
Atomization free energy at 298.15 K (kcal/mol): -1749.2271456571