Molecule SMILES: CC12CC=CC(CO1)O2
Rotational constants A, B, C (GHz): 2.61904, 1.95219, 1.51898
Dipole moment mu (Debye): 0.9759
Isotropic polarizability alpha (Bohr^3): 75.12
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0145
HOMO-LUMO gap (Hartree): 0.2552
Electronic spatial extent r2 (Bohr^2): 948.5993
Zero-point vibrational energy (Hartree): 0.160713
Internal energy at 0 K (Hartree): -423.049221
Internal energy at 298.15 K (Hartree): -423.041822
Enthalpy at 298.15 K (Hartree): -423.040878
Free energy at 298.15 K (Hartree): -423.080527
Heat capacity at 298.15 K (cal/mol K): 30.222
Atomization energy at 0 K (kcal/mol): -1876.2073568611
Atomization energy at 298.15 K (kcal/mol): -1888.4513124691
Atomization enthalpy at 298.15 K (kcal/mol): -1899.1202204871
Atomization free energy at 298.15 K (kcal/mol): -1746.3412317661