Molecule SMILES: c1c([nH]cn1)CC(=O)N
Rotational constants A, B, C (GHz): 4.52875, 1.00854, 0.86461
Dipole moment mu (Debye): 5.0181
Isotropic polarizability alpha (Bohr^3): 71.16
HOMO energy (Hartree): -0.2118
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 1284.4659
Zero-point vibrational energy (Hartree): 0.126669
Internal energy at 0 K (Hartree): -434.144977
Internal energy at 298.15 K (Hartree): -434.136754
Enthalpy at 298.15 K (Hartree): -434.13581
Free energy at 298.15 K (Hartree): -434.178701
Heat capacity at 298.15 K (cal/mol K): 30.025
Atomization energy at 0 K (kcal/mol): -1627.158447396
Atomization energy at 298.15 K (kcal/mol): -1636.2184223381
Atomization enthalpy at 298.15 K (kcal/mol): -1645.108342341
Atomization free energy at 298.15 K (kcal/mol): -1518.197784636