Molecule SMILES: OC1=COC(=N)N1
Rotational constants A, B, C (GHz): 7.18299, 2.22298, 1.69761
Dipole moment mu (Debye): 4.0805
Isotropic polarizability alpha (Bohr^3): 49.23
HOMO energy (Hartree): -0.1871
LUMO energy (Hartree): 0.0426
HOMO-LUMO gap (Hartree): 0.2297
Electronic spatial extent r2 (Bohr^2): 665.4617
Zero-point vibrational energy (Hartree): 0.078724
Internal energy at 0 K (Hartree): -376.585
Internal energy at 298.15 K (Hartree): -376.578618
Enthalpy at 298.15 K (Hartree): -376.577674
Free energy at 298.15 K (Hartree): -376.615192
Heat capacity at 298.15 K (cal/mol K): 23.206
Atomization energy at 0 K (kcal/mol): -1096.077500408
Atomization energy at 298.15 K (kcal/mol): -1101.848700681
Atomization enthalpy at 298.15 K (kcal/mol): -1107.774895677
Atomization free energy at 298.15 K (kcal/mol): -1023.263238575