Molecule SMILES: c1cnc([nH]1)NC=O
Rotational constants A, B, C (GHz): 5.84303, 1.57973, 1.24353
Dipole moment mu (Debye): 0.8095
Isotropic polarizability alpha (Bohr^3): 63.24
HOMO energy (Hartree): -0.2113
LUMO energy (Hartree): -0.0119
HOMO-LUMO gap (Hartree): 0.1994
Electronic spatial extent r2 (Bohr^2): 894.0098
Zero-point vibrational energy (Hartree): 0.098712
Internal energy at 0 K (Hartree): -394.851444
Internal energy at 298.15 K (Hartree): -394.845
Enthalpy at 298.15 K (Hartree): -394.844055
Free energy at 298.15 K (Hartree): -394.882226
Heat capacity at 298.15 K (cal/mol K): 23.909
Atomization energy at 0 K (kcal/mol): -1347.154518961
Atomization energy at 298.15 K (kcal/mol): -1354.664546673
Atomization enthalpy at 298.15 K (kcal/mol): -1361.775478661
Atomization free energy at 298.15 K (kcal/mol): -1258.8458049