Molecule SMILES: COC1=NNC=NC1=N
Rotational constants A, B, C (GHz): 2.76338, 1.63344, 1.0333
Dipole moment mu (Debye): 4.8217
Isotropic polarizability alpha (Bohr^3): 73.86
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.1942
Electronic spatial extent r2 (Bohr^2): 1092.6555
Zero-point vibrational energy (Hartree): 0.114708
Internal energy at 0 K (Hartree): -450.128272
Internal energy at 298.15 K (Hartree): -450.120412
Enthalpy at 298.15 K (Hartree): -450.119468
Free energy at 298.15 K (Hartree): -450.160932
Heat capacity at 298.15 K (cal/mol K): 28.824
Atomization energy at 0 K (kcal/mol): -1468.071738207
Atomization energy at 298.15 K (kcal/mol): -1476.470318663
Atomization enthalpy at 298.15 K (kcal/mol): -1484.767242661
Atomization free energy at 298.15 K (kcal/mol): -1364.8207798381