Molecule SMILES: CC12CC3C(CC3O1)O2
Rotational constants A, B, C (GHz): 3.1398, 1.76721, 1.75534
Dipole moment mu (Debye): 1.7948
Isotropic polarizability alpha (Bohr^3): 73.54
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0894
HOMO-LUMO gap (Hartree): 0.3338
Electronic spatial extent r2 (Bohr^2): 900.9747
Zero-point vibrational energy (Hartree): 0.161453
Internal energy at 0 K (Hartree): -423.037024
Internal energy at 298.15 K (Hartree): -423.030304
Enthalpy at 298.15 K (Hartree): -423.02936
Free energy at 298.15 K (Hartree): -423.06759
Heat capacity at 298.15 K (cal/mol K): 28.7
Atomization energy at 0 K (kcal/mol): -1868.5536295881
Atomization energy at 298.15 K (kcal/mol): -1881.2236638071
Atomization enthalpy at 298.15 K (kcal/mol): -1891.892571825
Atomization free energy at 298.15 K (kcal/mol): -1738.2231478331