Molecule SMILES: c1c([nH]c(n1)OC=O)N
Rotational constants A, B, C (GHz): 6.72547, 0.84686, 0.75902
Dipole moment mu (Debye): 5.2173
Isotropic polarizability alpha (Bohr^3): 67.23
HOMO energy (Hartree): -0.2101
LUMO energy (Hartree): -0.01
HOMO-LUMO gap (Hartree): 0.2002
Electronic spatial extent r2 (Bohr^2): 1394.8397
Zero-point vibrational energy (Hartree): 0.101696
Internal energy at 0 K (Hartree): -470.053786
Internal energy at 298.15 K (Hartree): -470.045463
Enthalpy at 298.15 K (Hartree): -470.044519
Free energy at 298.15 K (Hartree): -470.087503
Heat capacity at 298.15 K (cal/mol K): 29.31
Atomization energy at 0 K (kcal/mol): -1433.602041328
Atomization energy at 298.15 K (kcal/mol): -1440.821532373
Atomization enthalpy at 298.15 K (kcal/mol): -1448.525460366
Atomization free energy at 298.15 K (kcal/mol): -1337.751924105