Molecule SMILES: COC12CC1C(O)CC2
Rotational constants A, B, C (GHz): 3.76118, 1.09917, 0.97264
Dipole moment mu (Debye): 1.7288
Isotropic polarizability alpha (Bohr^3): 78.5
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.319
Electronic spatial extent r2 (Bohr^2): 1279.1724
Zero-point vibrational energy (Hartree): 0.182452
Internal energy at 0 K (Hartree): -424.212023
Internal energy at 298.15 K (Hartree): -424.203002
Enthalpy at 298.15 K (Hartree): -424.202058
Free energy at 298.15 K (Hartree): -424.245499
Heat capacity at 298.15 K (cal/mol K): 34.662
Atomization energy at 0 K (kcal/mol): -1978.0244571651
Atomization energy at 298.15 K (kcal/mol): -1991.0276986631
Atomization enthalpy at 298.15 K (kcal/mol): -2002.882598691
Atomization free energy at 298.15 K (kcal/mol): -1836.1490648281