Molecule SMILES: c1c(c(n[nH]1)N)OC=O
Rotational constants A, B, C (GHz): 3.38411, 1.15039, 0.89915
Dipole moment mu (Debye): 3.4972
Isotropic polarizability alpha (Bohr^3): 65.35
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): -0.0027
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 1207.4155
Zero-point vibrational energy (Hartree): 0.101852
Internal energy at 0 K (Hartree): -470.03325
Internal energy at 298.15 K (Hartree): -470.025018
Enthalpy at 298.15 K (Hartree): -470.024073
Free energy at 298.15 K (Hartree): -470.067145
Heat capacity at 298.15 K (cal/mol K): 29.381
Atomization energy at 0 K (kcal/mol): -1420.715516504
Atomization energy at 298.15 K (kcal/mol): -1427.992110868
Atomization enthalpy at 298.15 K (kcal/mol): -1435.695411352
Atomization free energy at 298.15 K (kcal/mol): -1324.977095883