Molecule SMILES: N=COCC1=NNC=N1
Rotational constants A, B, C (GHz): 4.30481, 0.95992, 0.84853
Dipole moment mu (Debye): 5.2173
Isotropic polarizability alpha (Bohr^3): 68.75
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): -0.0058
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 1313.0605
Zero-point vibrational energy (Hartree): 0.114874
Internal energy at 0 K (Hartree): -450.14022
Internal energy at 298.15 K (Hartree): -450.132242
Enthalpy at 298.15 K (Hartree): -450.131298
Free energy at 298.15 K (Hartree): -450.174447
Heat capacity at 298.15 K (cal/mol K): 27.729
Atomization energy at 0 K (kcal/mol): -1475.569215739
Atomization energy at 298.15 K (kcal/mol): -1483.8937501331
Atomization enthalpy at 298.15 K (kcal/mol): -1492.190674131
Atomization free energy at 298.15 K (kcal/mol): -1373.301563973