Molecule SMILES: COC1=NOC(=N)N1C
Rotational constants A, B, C (GHz): 3.35141, 1.33941, 0.96866
Dipole moment mu (Debye): 3.7532
Isotropic polarizability alpha (Bohr^3): 69.08
HOMO energy (Hartree): -0.2159
LUMO energy (Hartree): 0.0351
HOMO-LUMO gap (Hartree): 0.251
Electronic spatial extent r2 (Bohr^2): 1175.3683
Zero-point vibrational energy (Hartree): 0.12378
Internal energy at 0 K (Hartree): -471.193083
Internal energy at 298.15 K (Hartree): -471.184001
Enthalpy at 298.15 K (Hartree): -471.183057
Free energy at 298.15 K (Hartree): -471.228438
Heat capacity at 298.15 K (cal/mol K): 31.173
Atomization energy at 0 K (kcal/mol): -1520.6695425871
Atomization energy at 298.15 K (kcal/mol): -1529.189859789
Atomization enthalpy at 298.15 K (kcal/mol): -1538.079779792
Atomization free energy at 298.15 K (kcal/mol): -1412.476323334