Molecule SMILES: c1nc([nH]c(=O)n1)CO
Rotational constants A, B, C (GHz): 4.03954, 1.1608, 0.90678
Dipole moment mu (Debye): 2.8366
Isotropic polarizability alpha (Bohr^3): 66.13
HOMO energy (Hartree): -0.2777
LUMO energy (Hartree): -0.0739
HOMO-LUMO gap (Hartree): 0.2038
Electronic spatial extent r2 (Bohr^2): 1183.1731
Zero-point vibrational energy (Hartree): 0.102635
Internal energy at 0 K (Hartree): -470.067771
Internal energy at 298.15 K (Hartree): -470.060107
Enthalpy at 298.15 K (Hartree): -470.059163
Free energy at 298.15 K (Hartree): -470.100822
Heat capacity at 298.15 K (cal/mol K): 27.491
Atomization energy at 0 K (kcal/mol): -1442.377754693
Atomization energy at 298.15 K (kcal/mol): -1450.010774169
Atomization enthalpy at 298.15 K (kcal/mol): -1457.714702162
Atomization free energy at 298.15 K (kcal/mol): -1346.109716476