Molecule SMILES: c1c(nc[nH]1)CC(=O)N
Rotational constants A, B, C (GHz): 4.30191, 1.01318, 0.87543
Dipole moment mu (Debye): 5.9892
Isotropic polarizability alpha (Bohr^3): 71.39
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): 0.0183
HOMO-LUMO gap (Hartree): 0.2375
Electronic spatial extent r2 (Bohr^2): 1273.8212
Zero-point vibrational energy (Hartree): 0.126888
Internal energy at 0 K (Hartree): -434.145818
Internal energy at 298.15 K (Hartree): -434.137776
Enthalpy at 298.15 K (Hartree): -434.136832
Free energy at 298.15 K (Hartree): -434.179386
Heat capacity at 298.15 K (cal/mol K): 29.933
Atomization energy at 0 K (kcal/mol): -1627.6861824651
Atomization energy at 298.15 K (kcal/mol): -1636.859736536
Atomization enthalpy at 298.15 K (kcal/mol): -1645.749656539
Atomization free energy at 298.15 K (kcal/mol): -1518.627628301