Molecule SMILES: N=C1OC=NC=CC1=O
Rotational constants A, B, C (GHz): 2.59976, 1.80317, 1.13258
Dipole moment mu (Debye): 3.418
Isotropic polarizability alpha (Bohr^3): 71.6
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): -0.0918
HOMO-LUMO gap (Hartree): 0.1686
Electronic spatial extent r2 (Bohr^2): 995.9045
Zero-point vibrational energy (Hartree): 0.089828
Internal energy at 0 K (Hartree): -452.76013
Internal energy at 298.15 K (Hartree): -452.752731
Enthalpy at 298.15 K (Hartree): -452.751787
Free energy at 298.15 K (Hartree): -452.793101
Heat capacity at 298.15 K (cal/mol K): 26.56
Atomization energy at 0 K (kcal/mol): -1398.277049682
Atomization energy at 298.15 K (kcal/mol): -1405.188433808
Atomization enthalpy at 298.15 K (kcal/mol): -1412.299365796
Atomization free energy at 298.15 K (kcal/mol): -1308.95239855