Molecule SMILES: c1c(cncn1)NC=O
Rotational constants A, B, C (GHz): 4.44192, 1.15264, 0.91516
Dipole moment mu (Debye): 4.0452
Isotropic polarizability alpha (Bohr^3): 73.63
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): -0.0456
HOMO-LUMO gap (Hartree): 0.2071
Electronic spatial extent r2 (Bohr^2): 1173.7869
Zero-point vibrational energy (Hartree): 0.103947
Internal energy at 0 K (Hartree): -432.940199
Internal energy at 298.15 K (Hartree): -432.933052
Enthalpy at 298.15 K (Hartree): -432.932108
Free energy at 298.15 K (Hartree): -432.972457
Heat capacity at 298.15 K (cal/mol K): 26.122
Atomization energy at 0 K (kcal/mol): -1499.001029308
Atomization energy at 298.15 K (kcal/mol): -1506.959098446
Atomization enthalpy at 298.15 K (kcal/mol): -1514.663026439
Atomization free energy at 298.15 K (kcal/mol): -1402.491400126