Molecule SMILES: C1CN1C1=NCC2NC12
Rotational constants A, B, C (GHz): 3.8275, 1.30004, 1.08091
Dipole moment mu (Debye): 2.2459
Isotropic polarizability alpha (Bohr^3): 78.52
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0137
HOMO-LUMO gap (Hartree): 0.2454
Electronic spatial extent r2 (Bohr^2): 1133.4424
Zero-point vibrational energy (Hartree): 0.150179
Internal energy at 0 K (Hartree): -398.081002
Internal energy at 298.15 K (Hartree): -398.073571
Enthalpy at 298.15 K (Hartree): -398.072626
Free energy at 298.15 K (Hartree): -398.113192
Heat capacity at 298.15 K (cal/mol K): 28.825
Atomization energy at 0 K (kcal/mol): -1723.34679197
Atomization energy at 298.15 K (kcal/mol): -1734.6814870371
Atomization enthalpy at 298.15 K (kcal/mol): -1744.756771541
Atomization free energy at 298.15 K (kcal/mol): -1600.308592304