Molecule SMILES: CC1C(O)C2COC12
Rotational constants A, B, C (GHz): 2.85879, 2.25956, 1.74311
Dipole moment mu (Debye): 1.2203
Isotropic polarizability alpha (Bohr^3): 66.57
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0582
HOMO-LUMO gap (Hartree): 0.3048
Electronic spatial extent r2 (Bohr^2): 832.9269
Zero-point vibrational energy (Hartree): 0.154124
Internal energy at 0 K (Hartree): -384.900923
Internal energy at 298.15 K (Hartree): -384.893318
Enthalpy at 298.15 K (Hartree): -384.892374
Free energy at 298.15 K (Hartree): -384.933063
Heat capacity at 298.15 K (cal/mol K): 28.905
Atomization energy at 0 K (kcal/mol): -1686.997078127
Atomization energy at 298.15 K (kcal/mol): -1698.222586628
Atomization enthalpy at 298.15 K (kcal/mol): -1708.29912615
Atomization free energy at 298.15 K (kcal/mol): -1566.781413943