Molecule SMILES: CC(=O)CC1(COC1)C
Rotational constants A, B, C (GHz): 3.19094, 0.97316, 0.96875
Dipole moment mu (Debye): 3.4897
Isotropic polarizability alpha (Bohr^3): 78.4
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 1361.897
Zero-point vibrational energy (Hartree): 0.179652
Internal energy at 0 K (Hartree): -424.230919
Internal energy at 298.15 K (Hartree): -424.220836
Enthalpy at 298.15 K (Hartree): -424.219892
Free energy at 298.15 K (Hartree): -424.266889
Heat capacity at 298.15 K (cal/mol K): 36.051
Atomization energy at 0 K (kcal/mol): -1989.881867229
Atomization energy at 298.15 K (kcal/mol): -2002.2186941691
Atomization enthalpy at 298.15 K (kcal/mol): -2014.073594197
Atomization free energy at 298.15 K (kcal/mol): -1849.5714823381