Molecule SMILES: c1c(nncn1)NC=O
Rotational constants A, B, C (GHz): 4.58987, 1.16356, 0.92824
Dipole moment mu (Debye): 5.3322
Isotropic polarizability alpha (Bohr^3): 70.65
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.0787
HOMO-LUMO gap (Hartree): 0.1594
Electronic spatial extent r2 (Bohr^2): 1150.2168
Zero-point vibrational energy (Hartree): 0.090603
Internal energy at 0 K (Hartree): -448.948743
Internal energy at 298.15 K (Hartree): -448.941413
Enthalpy at 298.15 K (Hartree): -448.940469
Free energy at 298.15 K (Hartree): -448.982247
Heat capacity at 298.15 K (cal/mol K): 25.797
Atomization energy at 0 K (kcal/mol): -1355.75829486
Atomization energy at 298.15 K (kcal/mol): -1362.712349598
Atomization enthalpy at 298.15 K (kcal/mol): -1369.823281586
Atomization free energy at 298.15 K (kcal/mol): -1266.407915859