Molecule SMILES: OCC1C2COC12C=O
Rotational constants A, B, C (GHz): 2.27772, 1.38155, 1.06986
Dipole moment mu (Debye): 3.7545
Isotropic polarizability alpha (Bohr^3): 70.85
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.0329
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1161.564
Zero-point vibrational energy (Hartree): 0.134425
Internal energy at 0 K (Hartree): -458.915094
Internal energy at 298.15 K (Hartree): -458.906459
Enthalpy at 298.15 K (Hartree): -458.905515
Free energy at 298.15 K (Hartree): -458.949096
Heat capacity at 298.15 K (cal/mol K): 31.31
Atomization energy at 0 K (kcal/mol): -1655.7082243691
Atomization energy at 298.15 K (kcal/mol): -1665.3988458561
Atomization enthalpy at 298.15 K (kcal/mol): -1674.881761864
Atomization free energy at 298.15 K (kcal/mol): -1540.648801638