Molecule SMILES: OCC12C3C(CN13)C2=O
Rotational constants A, B, C (GHz): 2.98841, 1.62251, 1.22695
Dipole moment mu (Debye): 2.7586
Isotropic polarizability alpha (Bohr^3): 68.33
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.015
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 1002.9371
Zero-point vibrational energy (Hartree): 0.124546
Internal energy at 0 K (Hartree): -437.824675
Internal energy at 298.15 K (Hartree): -437.817158
Enthalpy at 298.15 K (Hartree): -437.816214
Free energy at 298.15 K (Hartree): -437.856851
Heat capacity at 298.15 K (cal/mol K): 28.68
Atomization energy at 0 K (kcal/mol): -1587.0411695171
Atomization energy at 298.15 K (kcal/mol): -1596.5447933221
Atomization enthalpy at 298.15 K (kcal/mol): -1605.434713325
Atomization free energy at 298.15 K (kcal/mol): -1477.4693129911