Molecule SMILES: N=C1C=NC=NN1C=O
Rotational constants A, B, C (GHz): 2.87629, 1.66557, 1.05478
Dipole moment mu (Debye): 3.5922
Isotropic polarizability alpha (Bohr^3): 71.08
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): -0.1063
HOMO-LUMO gap (Hartree): 0.1473
Electronic spatial extent r2 (Bohr^2): 1028.8354
Zero-point vibrational energy (Hartree): 0.090613
Internal energy at 0 K (Hartree): -448.934689
Internal energy at 298.15 K (Hartree): -448.927471
Enthalpy at 298.15 K (Hartree): -448.926527
Free energy at 298.15 K (Hartree): -448.967122
Heat capacity at 298.15 K (cal/mol K): 26.071
Atomization energy at 0 K (kcal/mol): -1346.939283374
Atomization energy at 298.15 K (kcal/mol): -1353.96361912
Atomization enthalpy at 298.15 K (kcal/mol): -1361.074551108
Atomization free energy at 298.15 K (kcal/mol): -1256.916842234