Molecule SMILES: CN1C(=N)NN=C1C=O
Rotational constants A, B, C (GHz): 3.42465, 1.30046, 0.94822
Dipole moment mu (Debye): 2.1708
Isotropic polarizability alpha (Bohr^3): 74.11
HOMO energy (Hartree): -0.2112
LUMO energy (Hartree): -0.0744
HOMO-LUMO gap (Hartree): 0.1368
Electronic spatial extent r2 (Bohr^2): 1158.6062
Zero-point vibrational energy (Hartree): 0.112873
Internal energy at 0 K (Hartree): -450.139564
Internal energy at 298.15 K (Hartree): -450.130978
Enthalpy at 298.15 K (Hartree): -450.130034
Free energy at 298.15 K (Hartree): -450.17313
Heat capacity at 298.15 K (cal/mol K): 30.253
Atomization energy at 0 K (kcal/mol): -1475.157569835
Atomization energy at 298.15 K (kcal/mol): -1483.100578757
Atomization enthalpy at 298.15 K (kcal/mol): -1491.397502755
Atomization free energy at 298.15 K (kcal/mol): -1372.47513462