Molecule SMILES: NC1=NCC(=N)N1C=O
Rotational constants A, B, C (GHz): 2.43045, 1.81725, 1.0472
Dipole moment mu (Debye): 1.4035
Isotropic polarizability alpha (Bohr^3): 70.52
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): -0.0372
HOMO-LUMO gap (Hartree): 0.1955
Electronic spatial extent r2 (Bohr^2): 1064.5292
Zero-point vibrational energy (Hartree): 0.114375
Internal energy at 0 K (Hartree): -450.187219
Internal energy at 298.15 K (Hartree): -450.179245
Enthalpy at 298.15 K (Hartree): -450.178301
Free energy at 298.15 K (Hartree): -450.219777
Heat capacity at 298.15 K (cal/mol K): 29.666
Atomization energy at 0 K (kcal/mol): -1505.06151123
Atomization energy at 298.15 K (kcal/mol): -1513.38855566
Atomization enthalpy at 298.15 K (kcal/mol): -1521.685479658
Atomization free energy at 298.15 K (kcal/mol): -1401.746546943