Molecule SMILES: CC1CC2(O)C(O)C12
Rotational constants A, B, C (GHz): 3.07633, 1.88626, 1.46599
Dipole moment mu (Debye): 1.9597
Isotropic polarizability alpha (Bohr^3): 67.73
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0647
HOMO-LUMO gap (Hartree): 0.3004
Electronic spatial extent r2 (Bohr^2): 916.0931
Zero-point vibrational energy (Hartree): 0.152422
Internal energy at 0 K (Hartree): -384.901452
Internal energy at 298.15 K (Hartree): -384.893111
Enthalpy at 298.15 K (Hartree): -384.892167
Free energy at 298.15 K (Hartree): -384.933476
Heat capacity at 298.15 K (cal/mol K): 31.874
Atomization energy at 0 K (kcal/mol): -1687.3290303881
Atomization energy at 298.15 K (kcal/mol): -1698.092692265
Atomization enthalpy at 298.15 K (kcal/mol): -1708.169231787
Atomization free energy at 298.15 K (kcal/mol): -1567.04057516