Molecule SMILES: CNC1=NCC(=N)OC1
Rotational constants A, B, C (GHz): 4.13452, 1.04739, 0.89481
Dipole moment mu (Debye): 4.7041
Isotropic polarizability alpha (Bohr^3): 77.22
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2465
Electronic spatial extent r2 (Bohr^2): 1308.531
Zero-point vibrational energy (Hartree): 0.14905
Internal energy at 0 K (Hartree): -435.283443
Internal energy at 298.15 K (Hartree): -435.274667
Enthalpy at 298.15 K (Hartree): -435.273723
Free energy at 298.15 K (Hartree): -435.317178
Heat capacity at 298.15 K (cal/mol K): 32.08
Atomization energy at 0 K (kcal/mol): -1713.704488676
Atomization energy at 298.15 K (kcal/mol): -1724.194556629
Atomization enthalpy at 298.15 K (kcal/mol): -1734.270468642
Atomization free energy at 298.15 K (kcal/mol): -1591.379766743