Molecule SMILES: NC1=COC(=N)N=C1N
Rotational constants A, B, C (GHz): 3.20035, 1.44884, 1.00229
Dipole moment mu (Debye): 6.4337
Isotropic polarizability alpha (Bohr^3): 74.96
HOMO energy (Hartree): -0.2057
LUMO energy (Hartree): -0.0333
HOMO-LUMO gap (Hartree): 0.1724
Electronic spatial extent r2 (Bohr^2): 1111.9096
Zero-point vibrational energy (Hartree): 0.114811
Internal energy at 0 K (Hartree): -450.159677
Internal energy at 298.15 K (Hartree): -450.151742
Enthalpy at 298.15 K (Hartree): -450.150798
Free energy at 298.15 K (Hartree): -450.192033
Heat capacity at 298.15 K (cal/mol K): 30.631
Atomization energy at 0 K (kcal/mol): -1487.778658352
Atomization energy at 298.15 K (kcal/mol): -1496.130175633
Atomization enthalpy at 298.15 K (kcal/mol): -1504.427099631
Atomization free energy at 298.15 K (kcal/mol): -1384.336937247