Molecule SMILES: c1c(nc(=O)[nH]n1)CO
Rotational constants A, B, C (GHz): 2.95406, 1.37179, 0.94224
Dipole moment mu (Debye): 4.0681
Isotropic polarizability alpha (Bohr^3): 68.03
HOMO energy (Hartree): -0.2679
LUMO energy (Hartree): -0.0909
HOMO-LUMO gap (Hartree): 0.177
Electronic spatial extent r2 (Bohr^2): 1147.1043
Zero-point vibrational energy (Hartree): 0.10228
Internal energy at 0 K (Hartree): -470.031737
Internal energy at 298.15 K (Hartree): -470.024181
Enthalpy at 298.15 K (Hartree): -470.023237
Free energy at 298.15 K (Hartree): -470.064308
Heat capacity at 298.15 K (cal/mol K): 27.644
Atomization energy at 0 K (kcal/mol): -1419.7660953871
Atomization energy at 298.15 K (kcal/mol): -1427.466885835
Atomization enthalpy at 298.15 K (kcal/mol): -1435.170813828
Atomization free energy at 298.15 K (kcal/mol): -1323.19685285