Molecule SMILES: CC1OCC2(CO)CC12
Rotational constants A, B, C (GHz): 3.91177, 1.06573, 0.95729
Dipole moment mu (Debye): 2.5857
Isotropic polarizability alpha (Bohr^3): 78.99
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0701
HOMO-LUMO gap (Hartree): 0.3172
Electronic spatial extent r2 (Bohr^2): 1299.2733
Zero-point vibrational energy (Hartree): 0.182457
Internal energy at 0 K (Hartree): -424.219309
Internal energy at 298.15 K (Hartree): -424.210242
Enthalpy at 298.15 K (Hartree): -424.209298
Free energy at 298.15 K (Hartree): -424.252945
Heat capacity at 298.15 K (cal/mol K): 34.504
Atomization energy at 0 K (kcal/mol): -1982.5964877391
Atomization energy at 298.15 K (kcal/mol): -1995.570863823
Atomization enthalpy at 298.15 K (kcal/mol): -2007.425763851
Atomization free energy at 298.15 K (kcal/mol): -1840.821496842