Molecule SMILES: c1nc(c(=O)[nH]n1)CO
Rotational constants A, B, C (GHz): 2.78524, 1.50356, 0.98233
Dipole moment mu (Debye): 0.3553
Isotropic polarizability alpha (Bohr^3): 67.74
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0749
HOMO-LUMO gap (Hartree): 0.173
Electronic spatial extent r2 (Bohr^2): 1107.3223
Zero-point vibrational energy (Hartree): 0.102134
Internal energy at 0 K (Hartree): -470.022893
Internal energy at 298.15 K (Hartree): -470.015131
Enthalpy at 298.15 K (Hartree): -470.014187
Free energy at 298.15 K (Hartree): -470.055631
Heat capacity at 298.15 K (cal/mol K): 28.046
Atomization energy at 0 K (kcal/mol): -1414.216405791
Atomization energy at 298.15 K (kcal/mol): -1421.787929385
Atomization enthalpy at 298.15 K (kcal/mol): -1429.491857378
Atomization free energy at 298.15 K (kcal/mol): -1317.751957257