Molecule SMILES: CC12C3CC1=CC(O)C23
Rotational constants A, B, C (GHz): 2.60486, 1.70925, 1.34924
Dipole moment mu (Debye): 1.9792
Isotropic polarizability alpha (Bohr^3): 82.25
HOMO energy (Hartree): -0.2184
LUMO energy (Hartree): -0.0397
HOMO-LUMO gap (Hartree): 0.1787
Electronic spatial extent r2 (Bohr^2): 1021.4557
Zero-point vibrational energy (Hartree): 0.158952
Internal energy at 0 K (Hartree): -385.789837
Internal energy at 298.15 K (Hartree): -385.781857
Enthalpy at 298.15 K (Hartree): -385.780913
Free energy at 298.15 K (Hartree): -385.821846
Heat capacity at 298.15 K (cal/mol K): 31.875
Atomization energy at 0 K (kcal/mol): -1850.117415168
Atomization energy at 298.15 K (kcal/mol): -1861.9974155561
Atomization enthalpy at 298.15 K (kcal/mol): -1872.666323574
Atomization free energy at 298.15 K (kcal/mol): -1720.9484525721