Molecule SMILES: c1c([nH]c(n1)CO)N
Rotational constants A, B, C (GHz): 4.71463, 1.39305, 1.11838
Dipole moment mu (Debye): 2.8094
Isotropic polarizability alpha (Bohr^3): 64.83
HOMO energy (Hartree): -0.1965
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 1025.0722
Zero-point vibrational energy (Hartree): 0.120988
Internal energy at 0 K (Hartree): -396.008264
Internal energy at 298.15 K (Hartree): -396.000491
Enthalpy at 298.15 K (Hartree): -395.999547
Free energy at 298.15 K (Hartree): -396.040681
Heat capacity at 298.15 K (cal/mol K): 28.327
Atomization energy at 0 K (kcal/mol): -1445.217860427
Atomization energy at 298.15 K (kcal/mol): -1453.671034166
Atomization enthalpy at 298.15 K (kcal/mol): -1461.968585673
Atomization free energy at 298.15 K (kcal/mol): -1344.564161809