Molecule SMILES: CC12CC(O)(C1)CC2O
Rotational constants A, B, C (GHz): 2.61125, 1.51786, 1.18925
Dipole moment mu (Debye): 1.7163
Isotropic polarizability alpha (Bohr^3): 78.11
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.32
Electronic spatial extent r2 (Bohr^2): 1112.802
Zero-point vibrational energy (Hartree): 0.182271
Internal energy at 0 K (Hartree): -424.222559
Internal energy at 298.15 K (Hartree): -424.213765
Enthalpy at 298.15 K (Hartree): -424.212821
Free energy at 298.15 K (Hartree): -424.255056
Heat capacity at 298.15 K (cal/mol K): 35.492
Atomization energy at 0 K (kcal/mol): -1984.6358919891
Atomization energy at 298.15 K (kcal/mol): -1997.7815780301
Atomization enthalpy at 298.15 K (kcal/mol): -2009.6364780581
Atomization free energy at 298.15 K (kcal/mol): -1842.1461683411