Molecule SMILES: C1CNC(=NC1)C=O
Rotational constants A, B, C (GHz): 4.50511, 1.56048, 1.20887
Dipole moment mu (Debye): 3.0461
Isotropic polarizability alpha (Bohr^3): 68.65
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): -0.0568
HOMO-LUMO gap (Hartree): 0.1707
Electronic spatial extent r2 (Bohr^2): 969.7726
Zero-point vibrational energy (Hartree): 0.132581
Internal energy at 0 K (Hartree): -379.952796
Internal energy at 298.15 K (Hartree): -379.945468
Enthalpy at 298.15 K (Hartree): -379.944524
Free energy at 298.15 K (Hartree): -379.984666
Heat capacity at 298.15 K (cal/mol K): 26.92
Atomization energy at 0 K (kcal/mol): -1559.015362559
Atomization energy at 298.15 K (kcal/mol): -1568.636958056
Atomization enthalpy at 298.15 K (kcal/mol): -1577.527505568
Atomization free energy at 298.15 K (kcal/mol): -1451.641042551