Molecule SMILES: OC1CN2C1=NNC2=N
Rotational constants A, B, C (GHz): 3.78085, 1.32518, 1.03123
Dipole moment mu (Debye): 0.6229
Isotropic polarizability alpha (Bohr^3): 69.57
HOMO energy (Hartree): -0.2019
LUMO energy (Hartree): -0.0021
HOMO-LUMO gap (Hartree): 0.1999
Electronic spatial extent r2 (Bohr^2): 1097.4748
Zero-point vibrational energy (Hartree): 0.114314
Internal energy at 0 K (Hartree): -450.08511
Internal energy at 298.15 K (Hartree): -450.077311
Enthalpy at 298.15 K (Hartree): -450.076367
Free energy at 298.15 K (Hartree): -450.117746
Heat capacity at 298.15 K (cal/mol K): 28.954
Atomization energy at 0 K (kcal/mol): -1440.987194749
Atomization energy at 298.15 K (kcal/mol): -1449.424053254
Atomization enthalpy at 298.15 K (kcal/mol): -1457.720977252
Atomization free energy at 298.15 K (kcal/mol): -1337.7211761641