Molecule SMILES: c1cncc(c1O)CO
Rotational constants A, B, C (GHz): 2.53218, 1.52491, 0.9574
Dipole moment mu (Debye): 3.9097
Isotropic polarizability alpha (Bohr^3): 74.25
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): -0.0022
HOMO-LUMO gap (Hartree): 0.2384
Electronic spatial extent r2 (Bohr^2): 1160.472
Zero-point vibrational energy (Hartree): 0.12572
Internal energy at 0 K (Hartree): -437.938432
Internal energy at 298.15 K (Hartree): -437.930326
Enthalpy at 298.15 K (Hartree): -437.929382
Free energy at 298.15 K (Hartree): -437.971469
Heat capacity at 298.15 K (cal/mol K): 30.148
Atomization energy at 0 K (kcal/mol): -1658.42471083
Atomization energy at 298.15 K (kcal/mol): -1667.558731834
Atomization enthalpy at 298.15 K (kcal/mol): -1676.448651837
Atomization free energy at 298.15 K (kcal/mol): -1549.393139553