Molecule SMILES: CNC1=NCCOC1=N
Rotational constants A, B, C (GHz): 2.61716, 1.49368, 0.99141
Dipole moment mu (Debye): 0.9268
Isotropic polarizability alpha (Bohr^3): 78.1
HOMO energy (Hartree): -0.2194
LUMO energy (Hartree): -0.0264
HOMO-LUMO gap (Hartree): 0.193
Electronic spatial extent r2 (Bohr^2): 1191.2187
Zero-point vibrational energy (Hartree): 0.149615
Internal energy at 0 K (Hartree): -435.291945
Internal energy at 298.15 K (Hartree): -435.283313
Enthalpy at 298.15 K (Hartree): -435.282368
Free energy at 298.15 K (Hartree): -435.325445
Heat capacity at 298.15 K (cal/mol K): 31.722
Atomization energy at 0 K (kcal/mol): -1719.039570194
Atomization energy at 298.15 K (kcal/mol): -1729.6199994431
Atomization enthalpy at 298.15 K (kcal/mol): -1739.695283947
Atomization free energy at 298.15 K (kcal/mol): -1596.567383646