Molecule SMILES: c1c([nH]cn1)NC=O
Rotational constants A, B, C (GHz): 5.94678, 1.46031, 1.17241
Dipole moment mu (Debye): 6.6073
Isotropic polarizability alpha (Bohr^3): 63.22
HOMO energy (Hartree): -0.2079
LUMO energy (Hartree): -0.0026
HOMO-LUMO gap (Hartree): 0.2053
Electronic spatial extent r2 (Bohr^2): 935.1082
Zero-point vibrational energy (Hartree): 0.097672
Internal energy at 0 K (Hartree): -394.833774
Internal energy at 298.15 K (Hartree): -394.826818
Enthalpy at 298.15 K (Hartree): -394.825873
Free energy at 298.15 K (Hartree): -394.865689
Heat capacity at 298.15 K (cal/mol K): 24.896
Atomization energy at 0 K (kcal/mol): -1336.066434931
Atomization energy at 298.15 K (kcal/mol): -1343.255178035
Atomization enthalpy at 298.15 K (kcal/mol): -1350.366110023
Atomization free energy at 298.15 K (kcal/mol): -1248.468688567