Molecule SMILES: c1c([nH]nn1)CC(=O)N
Rotational constants A, B, C (GHz): 4.7384, 1.00516, 0.85936
Dipole moment mu (Debye): 7.5216
Isotropic polarizability alpha (Bohr^3): 67.13
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0007
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 1267.967
Zero-point vibrational energy (Hartree): 0.114538
Internal energy at 0 K (Hartree): -450.163969
Internal energy at 298.15 K (Hartree): -450.155889
Enthalpy at 298.15 K (Hartree): -450.154945
Free energy at 298.15 K (Hartree): -450.197606
Heat capacity at 298.15 K (cal/mol K): 29.037
Atomization energy at 0 K (kcal/mol): -1490.4719269801
Atomization energy at 298.15 K (kcal/mol): -1498.7324554561
Atomization enthalpy at 298.15 K (kcal/mol): -1507.029379454
Atomization free energy at 298.15 K (kcal/mol): -1387.8340449041