Molecule SMILES: CC12CC3(CC3O)C1O2
Rotational constants A, B, C (GHz): 3.82907, 1.06313, 1.05913
Dipole moment mu (Debye): 2.596
Isotropic polarizability alpha (Bohr^3): 76.84
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0744
HOMO-LUMO gap (Hartree): 0.314
Electronic spatial extent r2 (Bohr^2): 1234.8892
Zero-point vibrational energy (Hartree): 0.157112
Internal energy at 0 K (Hartree): -422.968563
Internal energy at 298.15 K (Hartree): -422.959832
Enthalpy at 298.15 K (Hartree): -422.958888
Free energy at 298.15 K (Hartree): -423.001659
Heat capacity at 298.15 K (cal/mol K): 33.705
Atomization energy at 0 K (kcal/mol): -1825.5937359391
Atomization energy at 298.15 K (kcal/mol): -1837.0018495591
Atomization enthalpy at 298.15 K (kcal/mol): -1847.670757577
Atomization free energy at 298.15 K (kcal/mol): -1696.8508519541