Molecule SMILES: Cc1cnc([nH]1)CO
Rotational constants A, B, C (GHz): 4.52374, 1.43648, 1.11253
Dipole moment mu (Debye): 3.2218
Isotropic polarizability alpha (Bohr^3): 68.36
HOMO energy (Hartree): -0.2041
LUMO energy (Hartree): 0.0351
HOMO-LUMO gap (Hartree): 0.2392
Electronic spatial extent r2 (Bohr^2): 1049.5339
Zero-point vibrational energy (Hartree): 0.131524
Internal energy at 0 K (Hartree): -379.963269
Internal energy at 298.15 K (Hartree): -379.955187
Enthalpy at 298.15 K (Hartree): -379.954243
Free energy at 298.15 K (Hartree): -379.996127
Heat capacity at 298.15 K (cal/mol K): 28.793
Atomization energy at 0 K (kcal/mol): -1565.5872643161
Atomization energy at 298.15 K (kcal/mol): -1574.7357180271
Atomization enthalpy at 298.15 K (kcal/mol): -1583.626265539
Atomization free energy at 298.15 K (kcal/mol): -1458.8329232