Molecule SMILES: c1cnc(cc1O)CO
Rotational constants A, B, C (GHz): 2.85185, 1.28345, 0.89002
Dipole moment mu (Debye): 2.0363
Isotropic polarizability alpha (Bohr^3): 74.74
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.0024
HOMO-LUMO gap (Hartree): 0.239
Electronic spatial extent r2 (Bohr^2): 1236.8128
Zero-point vibrational energy (Hartree): 0.125558
Internal energy at 0 K (Hartree): -437.943364
Internal energy at 298.15 K (Hartree): -437.935264
Enthalpy at 298.15 K (Hartree): -437.93432
Free energy at 298.15 K (Hartree): -437.976488
Heat capacity at 298.15 K (cal/mol K): 30.221
Atomization energy at 0 K (kcal/mol): -1661.519585218
Atomization energy at 298.15 K (kcal/mol): -1670.6573712761
Atomization enthalpy at 298.15 K (kcal/mol): -1679.547291279
Atomization free energy at 298.15 K (kcal/mol): -1552.5426072241