Molecule SMILES: c1c(nn[nH]1)NC=O
Rotational constants A, B, C (GHz): 6.11848, 1.49006, 1.19824
Dipole moment mu (Debye): 0.7562
Isotropic polarizability alpha (Bohr^3): 58.3
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): -0.0095
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 902.5544
Zero-point vibrational energy (Hartree): 0.086425
Internal energy at 0 K (Hartree): -410.864265
Internal energy at 298.15 K (Hartree): -410.857834
Enthalpy at 298.15 K (Hartree): -410.85689
Free energy at 298.15 K (Hartree): -410.895268
Heat capacity at 298.15 K (cal/mol K): 23.147
Atomization energy at 0 K (kcal/mol): -1206.595640506
Atomization energy at 298.15 K (kcal/mol): -1213.224645582
Atomization enthalpy at 298.15 K (kcal/mol): -1219.743209074
Atomization free energy at 298.15 K (kcal/mol): -1124.802979901