Molecule SMILES: OC1COC=NCC1=O
Rotational constants A, B, C (GHz): 2.55475, 1.60943, 1.05079
Dipole moment mu (Debye): 1.0219
Isotropic polarizability alpha (Bohr^3): 66.12
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.0387
HOMO-LUMO gap (Hartree): 0.2138
Electronic spatial extent r2 (Bohr^2): 1081.3488
Zero-point vibrational energy (Hartree): 0.124549
Internal energy at 0 K (Hartree): -475.035243
Internal energy at 298.15 K (Hartree): -475.027159
Enthalpy at 298.15 K (Hartree): -475.026215
Free energy at 298.15 K (Hartree): -475.068945
Heat capacity at 298.15 K (cal/mol K): 29.589
Atomization energy at 0 K (kcal/mol): -1582.498631866
Atomization energy at 298.15 K (kcal/mol): -1591.645830559
Atomization enthalpy at 298.15 K (kcal/mol): -1600.535750562
Atomization free energy at 298.15 K (kcal/mol): -1473.628330402