Molecule SMILES: c1c(nc([nH]1)N)OC=O
Rotational constants A, B, C (GHz): 4.72454, 0.93816, 0.78882
Dipole moment mu (Debye): 6.8774
Isotropic polarizability alpha (Bohr^3): 67.29
HOMO energy (Hartree): -0.2041
LUMO energy (Hartree): 0.0084
HOMO-LUMO gap (Hartree): 0.2126
Electronic spatial extent r2 (Bohr^2): 1341.2224
Zero-point vibrational energy (Hartree): 0.101807
Internal energy at 0 K (Hartree): -470.059983
Internal energy at 298.15 K (Hartree): -470.05173
Enthalpy at 298.15 K (Hartree): -470.050786
Free energy at 298.15 K (Hartree): -470.093515
Heat capacity at 298.15 K (cal/mol K): 29.542
Atomization energy at 0 K (kcal/mol): -1437.490714601
Atomization energy at 298.15 K (kcal/mol): -1444.754131276
Atomization enthalpy at 298.15 K (kcal/mol): -1452.458059269
Atomization free energy at 298.15 K (kcal/mol): -1341.524508213