Molecule SMILES: CC(=O)C1C2COC12C
Rotational constants A, B, C (GHz): 2.64433, 1.4013, 1.11755
Dipole moment mu (Debye): 3.5975
Isotropic polarizability alpha (Bohr^3): 77.55
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): -0.0102
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1166.6208
Zero-point vibrational energy (Hartree): 0.15695
Internal energy at 0 K (Hartree): -423.008388
Internal energy at 298.15 K (Hartree): -422.999243
Enthalpy at 298.15 K (Hartree): -422.998299
Free energy at 298.15 K (Hartree): -423.042607
Heat capacity at 298.15 K (cal/mol K): 33.654
Atomization energy at 0 K (kcal/mol): -1850.5842818641
Atomization energy at 298.15 K (kcal/mol): -1861.732606758
Atomization enthalpy at 298.15 K (kcal/mol): -1872.401514776
Atomization free energy at 298.15 K (kcal/mol): -1722.5460904861