Molecule SMILES: CCOC1=NNC(=N)N1
Rotational constants A, B, C (GHz): 6.32748, 0.83185, 0.74277
Dipole moment mu (Debye): 2.816
Isotropic polarizability alpha (Bohr^3): 73.23
HOMO energy (Hartree): -0.1925
LUMO energy (Hartree): 0.051
HOMO-LUMO gap (Hartree): 0.2435
Electronic spatial extent r2 (Bohr^2): 1507.4713
Zero-point vibrational energy (Hartree): 0.136815
Internal energy at 0 K (Hartree): -451.337928
Internal energy at 298.15 K (Hartree): -451.329027
Enthalpy at 298.15 K (Hartree): -451.328083
Free energy at 298.15 K (Hartree): -451.37207
Heat capacity at 298.15 K (cal/mol K): 32.342
Atomization energy at 0 K (kcal/mol): -1599.290145197
Atomization energy at 298.15 K (kcal/mol): -1608.812594272
Atomization enthalpy at 298.15 K (kcal/mol): -1618.29551028
Atomization free energy at 298.15 K (kcal/mol): -1483.5981933941