Molecule SMILES: c1c(n[nH]c1OC=O)N
Rotational constants A, B, C (GHz): 5.4799, 0.86722, 0.76476
Dipole moment mu (Debye): 2.2131
Isotropic polarizability alpha (Bohr^3): 66.85
HOMO energy (Hartree): -0.216
LUMO energy (Hartree): -0.019
HOMO-LUMO gap (Hartree): 0.1969
Electronic spatial extent r2 (Bohr^2): 1384.4228
Zero-point vibrational energy (Hartree): 0.101692
Internal energy at 0 K (Hartree): -470.035768
Internal energy at 298.15 K (Hartree): -470.027562
Enthalpy at 298.15 K (Hartree): -470.026617
Free energy at 298.15 K (Hartree): -470.06914
Heat capacity at 298.15 K (cal/mol K): 29.503
Atomization energy at 0 K (kcal/mol): -1422.295584166
Atomization energy at 298.15 K (kcal/mol): -1429.588493764
Atomization enthalpy at 298.15 K (kcal/mol): -1437.291794248
Atomization free energy at 298.15 K (kcal/mol): -1326.228976338