Molecule SMILES: c1c([nH]nc1O)NC=O
Rotational constants A, B, C (GHz): 4.00871, 1.05787, 0.83699
Dipole moment mu (Debye): 4.8242
Isotropic polarizability alpha (Bohr^3): 67.77
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): -0.0102
HOMO-LUMO gap (Hartree): 0.2068
Electronic spatial extent r2 (Bohr^2): 1262.2615
Zero-point vibrational energy (Hartree): 0.102068
Internal energy at 0 K (Hartree): -470.045191
Internal energy at 298.15 K (Hartree): -470.036961
Enthalpy at 298.15 K (Hartree): -470.036017
Free energy at 298.15 K (Hartree): -470.078589
Heat capacity at 298.15 K (cal/mol K): 29.57
Atomization energy at 0 K (kcal/mol): -1428.208601473
Atomization energy at 298.15 K (kcal/mol): -1435.486450855
Atomization enthalpy at 298.15 K (kcal/mol): -1443.190378848
Atomization free energy at 298.15 K (kcal/mol): -1332.158308879