Molecule SMILES: OC1CC2COC12C=O
Rotational constants A, B, C (GHz): 2.16701, 1.65801, 1.35837
Dipole moment mu (Debye): 3.492
Isotropic polarizability alpha (Bohr^3): 68.53
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): -0.045
HOMO-LUMO gap (Hartree): 0.2044
Electronic spatial extent r2 (Bohr^2): 1021.8557
Zero-point vibrational energy (Hartree): 0.134872
Internal energy at 0 K (Hartree): -458.931254
Internal energy at 298.15 K (Hartree): -458.923086
Enthalpy at 298.15 K (Hartree): -458.922142
Free energy at 298.15 K (Hartree): -458.964419
Heat capacity at 298.15 K (cal/mol K): 30.387
Atomization energy at 0 K (kcal/mol): -1665.8487698091
Atomization energy at 298.15 K (kcal/mol): -1675.832437999
Atomization enthalpy at 298.15 K (kcal/mol): -1685.315354007
Atomization free energy at 298.15 K (kcal/mol): -1550.2641220451