Molecule SMILES: CN1N=NC(C)=CC1=O
Rotational constants A, B, C (GHz): 3.32802, 1.3991, 0.99717
Dipole moment mu (Debye): 1.127
Isotropic polarizability alpha (Bohr^3): 76.36
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): -0.0694
HOMO-LUMO gap (Hartree): 0.1815
Electronic spatial extent r2 (Bohr^2): 1156.0723
Zero-point vibrational energy (Hartree): 0.124087
Internal energy at 0 K (Hartree): -434.08598
Internal energy at 298.15 K (Hartree): -434.077632
Enthalpy at 298.15 K (Hartree): -434.076688
Free energy at 298.15 K (Hartree): -434.119056
Heat capacity at 298.15 K (cal/mol K): 30.263
Atomization energy at 0 K (kcal/mol): -1590.137298923
Atomization energy at 298.15 K (kcal/mol): -1599.11883524
Atomization enthalpy at 298.15 K (kcal/mol): -1608.008755243
Atomization free energy at 298.15 K (kcal/mol): -1480.770010331