Molecule SMILES: NC(=O)N1C=NCC1=N
Rotational constants A, B, C (GHz): 2.84369, 1.54156, 1.04222
Dipole moment mu (Debye): 3.1627
Isotropic polarizability alpha (Bohr^3): 69.39
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.0171
HOMO-LUMO gap (Hartree): 0.2282
Electronic spatial extent r2 (Bohr^2): 1086.6754
Zero-point vibrational energy (Hartree): 0.114457
Internal energy at 0 K (Hartree): -450.177228
Internal energy at 298.15 K (Hartree): -450.169297
Enthalpy at 298.15 K (Hartree): -450.168352
Free energy at 298.15 K (Hartree): -450.210258
Heat capacity at 298.15 K (cal/mol K): 29.296
Atomization energy at 0 K (kcal/mol): -1498.792068811
Atomization energy at 298.15 K (kcal/mol): -1507.146096128
Atomization enthalpy at 298.15 K (kcal/mol): -1515.442392617
Atomization free energy at 298.15 K (kcal/mol): -1395.773288772