Molecule SMILES: O=COC1COC1C#N
Rotational constants A, B, C (GHz): 2.53332, 1.19761, 0.88272
Dipole moment mu (Debye): 5.6608
Isotropic polarizability alpha (Bohr^3): 63.78
HOMO energy (Hartree): -0.2991
LUMO energy (Hartree): -0.0207
HOMO-LUMO gap (Hartree): 0.2785
Electronic spatial extent r2 (Bohr^2): 1241.7968
Zero-point vibrational energy (Hartree): 0.099466
Internal energy at 0 K (Hartree): -473.81796
Internal energy at 298.15 K (Hartree): -473.80952
Enthalpy at 298.15 K (Hartree): -473.808576
Free energy at 298.15 K (Hartree): -473.852665
Heat capacity at 298.15 K (cal/mol K): 28.489
Atomization energy at 0 K (kcal/mol): -1446.4942137331
Atomization energy at 298.15 K (kcal/mol): -1453.640913734
Atomization enthalpy at 298.15 K (kcal/mol): -1461.344841727
Atomization free energy at 298.15 K (kcal/mol): -1351.6242655681