Molecule SMILES: C1C2OC3CN=COC123
Rotational constants A, B, C (GHz): 3.15276, 1.85447, 1.30999
Dipole moment mu (Debye): 1.4137
Isotropic polarizability alpha (Bohr^3): 68.77
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2511
Electronic spatial extent r2 (Bohr^2): 933.1971
Zero-point vibrational energy (Hartree): 0.125941
Internal energy at 0 K (Hartree): -437.841189
Internal energy at 298.15 K (Hartree): -437.834433
Enthalpy at 298.15 K (Hartree): -437.833489
Free energy at 298.15 K (Hartree): -437.872639
Heat capacity at 298.15 K (cal/mol K): 26.596
Atomization energy at 0 K (kcal/mol): -1597.403853143
Atomization energy at 298.15 K (kcal/mol): -1607.385011297
Atomization enthalpy at 298.15 K (kcal/mol): -1616.2749313
Atomization free energy at 298.15 K (kcal/mol): -1487.376425083