Molecule SMILES: CC1CC(CO)C2OC12
Rotational constants A, B, C (GHz): 2.92456, 1.1635, 0.94409
Dipole moment mu (Debye): 0.9526
Isotropic polarizability alpha (Bohr^3): 77.91
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.3329
Electronic spatial extent r2 (Bohr^2): 1304.6064
Zero-point vibrational energy (Hartree): 0.18272
Internal energy at 0 K (Hartree): -424.220723
Internal energy at 298.15 K (Hartree): -424.211732
Enthalpy at 298.15 K (Hartree): -424.210788
Free energy at 298.15 K (Hartree): -424.254471
Heat capacity at 298.15 K (cal/mol K): 34.131
Atomization energy at 0 K (kcal/mol): -1983.4837854651
Atomization energy at 298.15 K (kcal/mol): -1996.505852233
Atomization enthalpy at 298.15 K (kcal/mol): -2008.360752261
Atomization free energy at 298.15 K (kcal/mol): -1841.7790755761