Molecule SMILES: c1nc([nH]n1)CO
Rotational constants A, B, C (GHz): 7.66219, 2.09529, 1.66247
Dipole moment mu (Debye): 3.71
Isotropic polarizability alpha (Bohr^3): 50.79
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.0172
HOMO-LUMO gap (Hartree): 0.2715
Electronic spatial extent r2 (Bohr^2): 692.3367
Zero-point vibrational energy (Hartree): 0.092473
Internal energy at 0 K (Hartree): -356.712771
Internal energy at 298.15 K (Hartree): -356.706413
Enthalpy at 298.15 K (Hartree): -356.705469
Free energy at 298.15 K (Hartree): -356.744336
Heat capacity at 298.15 K (cal/mol K): 21.546
Atomization energy at 0 K (kcal/mol): -1163.984014352
Atomization energy at 298.15 K (kcal/mol): -1170.658827585
Atomization enthalpy at 298.15 K (kcal/mol): -1177.178018586
Atomization free energy at 298.15 K (kcal/mol): -1085.293758243