Molecule SMILES: CC(O)CC1OCC1C
Rotational constants A, B, C (GHz): 2.95416, 0.97949, 0.81562
Dipole moment mu (Debye): 3.453
Isotropic polarizability alpha (Bohr^3): 82.25
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.3153
Electronic spatial extent r2 (Bohr^2): 1506.4869
Zero-point vibrational energy (Hartree): 0.204898
Internal energy at 0 K (Hartree): -425.417354
Internal energy at 298.15 K (Hartree): -425.407314
Enthalpy at 298.15 K (Hartree): -425.40637
Free energy at 298.15 K (Hartree): -425.452678
Heat capacity at 298.15 K (cal/mol K): 37.389
Atomization energy at 0 K (kcal/mol): -2106.52888773
Atomization energy at 298.15 K (kcal/mol): -2120.6698030451
Atomization enthalpy at 298.15 K (kcal/mol): -2133.710695083
Atomization free energy at 298.15 K (kcal/mol): -1952.4421702531