Molecule SMILES: c1c(n[nH]c(=O)n1)CO
Rotational constants A, B, C (GHz): 5.01913, 1.03539, 0.86294
Dipole moment mu (Debye): 5.4762
Isotropic polarizability alpha (Bohr^3): 68.32
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): -0.0823
HOMO-LUMO gap (Hartree): 0.1693
Electronic spatial extent r2 (Bohr^2): 1241.9396
Zero-point vibrational energy (Hartree): 0.101744
Internal energy at 0 K (Hartree): -470.019175
Internal energy at 298.15 K (Hartree): -470.011229
Enthalpy at 298.15 K (Hartree): -470.010284
Free energy at 298.15 K (Hartree): -470.052913
Heat capacity at 298.15 K (cal/mol K): 28.156
Atomization energy at 0 K (kcal/mol): -1411.883327329
Atomization energy at 298.15 K (kcal/mol): -1419.3393892671
Atomization enthalpy at 298.15 K (kcal/mol): -1427.0426897511
Atomization free energy at 298.15 K (kcal/mol): -1316.046387795