Molecule SMILES: OC12CC(O)(C1)C21CO1
Rotational constants A, B, C (GHz): 2.17513, 1.90057, 1.31572
Dipole moment mu (Debye): 3.5333
Isotropic polarizability alpha (Bohr^3): 68.75
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0634
HOMO-LUMO gap (Hartree): 0.3124
Electronic spatial extent r2 (Bohr^2): 998.3354
Zero-point vibrational energy (Hartree): 0.134021
Internal energy at 0 K (Hartree): -458.878265
Internal energy at 298.15 K (Hartree): -458.869995
Enthalpy at 298.15 K (Hartree): -458.86905
Free energy at 298.15 K (Hartree): -458.910495
Heat capacity at 298.15 K (cal/mol K): 32.308
Atomization energy at 0 K (kcal/mol): -1632.5976954081
Atomization energy at 298.15 K (kcal/mol): -1642.51735768
Atomization enthalpy at 298.15 K (kcal/mol): -1651.999646179
Atomization free energy at 298.15 K (kcal/mol): -1516.426326729