Molecule SMILES: OC1COC=NC1C=O
Rotational constants A, B, C (GHz): 3.05852, 1.45652, 1.14905
Dipole moment mu (Debye): 2.4677
Isotropic polarizability alpha (Bohr^3): 65.54
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): -0.0419
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 1042.7537
Zero-point vibrational energy (Hartree): 0.124852
Internal energy at 0 K (Hartree): -475.035566
Internal energy at 298.15 K (Hartree): -475.027698
Enthalpy at 298.15 K (Hartree): -475.026754
Free energy at 298.15 K (Hartree): -475.068236
Heat capacity at 298.15 K (cal/mol K): 29.091
Atomization energy at 0 K (kcal/mol): -1582.7013172731
Atomization energy at 298.15 K (kcal/mol): -1591.98405791
Atomization enthalpy at 298.15 K (kcal/mol): -1600.873977913
Atomization free energy at 298.15 K (kcal/mol): -1473.183426521