Molecule SMILES: CN1C=NCC(O)C1=N
Rotational constants A, B, C (GHz): 2.32037, 1.74599, 1.22322
Dipole moment mu (Debye): 3.531
Isotropic polarizability alpha (Bohr^3): 75.74
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0171
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1059.7596
Zero-point vibrational energy (Hartree): 0.149446
Internal energy at 0 K (Hartree): -435.279015
Internal energy at 298.15 K (Hartree): -435.270519
Enthalpy at 298.15 K (Hartree): -435.269575
Free energy at 298.15 K (Hartree): -435.311943
Heat capacity at 298.15 K (cal/mol K): 31.924
Atomization energy at 0 K (kcal/mol): -1710.925878824
Atomization energy at 298.15 K (kcal/mol): -1721.591649297
Atomization enthalpy at 298.15 K (kcal/mol): -1731.66756131
Atomization free energy at 298.15 K (kcal/mol): -1588.094757128