Molecule SMILES: CN1C=NCCNC1=O
Rotational constants A, B, C (GHz): 2.63154, 1.62154, 1.05845
Dipole moment mu (Debye): 1.6458
Isotropic polarizability alpha (Bohr^3): 75.76
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0016
HOMO-LUMO gap (Hartree): 0.2376
Electronic spatial extent r2 (Bohr^2): 1121.9628
Zero-point vibrational energy (Hartree): 0.150398
Internal energy at 0 K (Hartree): -435.3111
Internal energy at 298.15 K (Hartree): -435.302603
Enthalpy at 298.15 K (Hartree): -435.301659
Free energy at 298.15 K (Hartree): -435.344738
Heat capacity at 298.15 K (cal/mol K): 31.098
Atomization energy at 0 K (kcal/mol): -1731.059505089
Atomization energy at 298.15 K (kcal/mol): -1741.724648053
Atomization enthalpy at 298.15 K (kcal/mol): -1751.800560066
Atomization free energy at 298.15 K (kcal/mol): -1608.673914783