Molecule SMILES: c1nc([nH]n1)CC(=O)N
Rotational constants A, B, C (GHz): 4.77935, 1.02676, 0.86993
Dipole moment mu (Debye): 5.1926
Isotropic polarizability alpha (Bohr^3): 66.45
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0042
HOMO-LUMO gap (Hartree): 0.2549
Electronic spatial extent r2 (Bohr^2): 1256.063
Zero-point vibrational energy (Hartree): 0.115211
Internal energy at 0 K (Hartree): -450.193087
Internal energy at 298.15 K (Hartree): -450.185038
Enthalpy at 298.15 K (Hartree): -450.184094
Free energy at 298.15 K (Hartree): -450.226759
Heat capacity at 298.15 K (cal/mol K): 28.818
Atomization energy at 0 K (kcal/mol): -1508.743734042
Atomization energy at 298.15 K (kcal/mol): -1517.023715297
Atomization enthalpy at 298.15 K (kcal/mol): -1525.320639295
Atomization free energy at 298.15 K (kcal/mol): -1406.127814781