Molecule SMILES: CCN1N=NC=CC1=O
Rotational constants A, B, C (GHz): 2.85854, 1.55904, 1.09459
Dipole moment mu (Debye): 0.2761
Isotropic polarizability alpha (Bohr^3): 74.53
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): -0.0774
HOMO-LUMO gap (Hartree): 0.1783
Electronic spatial extent r2 (Bohr^2): 1086.5541
Zero-point vibrational energy (Hartree): 0.125287
Internal energy at 0 K (Hartree): -434.078528
Internal energy at 298.15 K (Hartree): -434.070671
Enthalpy at 298.15 K (Hartree): -434.069726
Free energy at 298.15 K (Hartree): -434.111304
Heat capacity at 298.15 K (cal/mol K): 29.018
Atomization energy at 0 K (kcal/mol): -1585.461101855
Atomization energy at 298.15 K (kcal/mol): -1594.750745091
Atomization enthalpy at 298.15 K (kcal/mol): -1603.640037585
Atomization free energy at 298.15 K (kcal/mol): -1475.905560563