Molecule SMILES: c1c([nH]nc1OC=O)N
Rotational constants A, B, C (GHz): 7.03419, 0.83167, 0.75467
Dipole moment mu (Debye): 6.9233
Isotropic polarizability alpha (Bohr^3): 67.07
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): 0.0016
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 1401.4128
Zero-point vibrational energy (Hartree): 0.101703
Internal energy at 0 K (Hartree): -470.038249
Internal energy at 298.15 K (Hartree): -470.029951
Enthalpy at 298.15 K (Hartree): -470.029007
Free energy at 298.15 K (Hartree): -470.071616
Heat capacity at 298.15 K (cal/mol K): 29.588
Atomization energy at 0 K (kcal/mol): -1423.8524339951
Atomization energy at 298.15 K (kcal/mol): -1431.087612765
Atomization enthalpy at 298.15 K (kcal/mol): -1438.791540758
Atomization free energy at 298.15 K (kcal/mol): -1327.782688622