Molecule SMILES: COC1=NNC(=N)N=C1
Rotational constants A, B, C (GHz): 5.06357, 1.0922, 0.90353
Dipole moment mu (Debye): 3.6318
Isotropic polarizability alpha (Bohr^3): 74.3
HOMO energy (Hartree): -0.2099
LUMO energy (Hartree): -0.0737
HOMO-LUMO gap (Hartree): 0.1362
Electronic spatial extent r2 (Bohr^2): 1228.7126
Zero-point vibrational energy (Hartree): 0.114086
Internal energy at 0 K (Hartree): -450.123725
Internal energy at 298.15 K (Hartree): -450.115749
Enthalpy at 298.15 K (Hartree): -450.114805
Free energy at 298.15 K (Hartree): -450.156844
Heat capacity at 298.15 K (cal/mol K): 29.071
Atomization energy at 0 K (kcal/mol): -1465.218454784
Atomization energy at 298.15 K (kcal/mol): -1473.544244196
Atomization enthalpy at 298.15 K (kcal/mol): -1481.841168194
Atomization free energy at 298.15 K (kcal/mol): -1362.2555230461