Molecule SMILES: c1cnc(cc1CO)O
Rotational constants A, B, C (GHz): 3.89245, 1.07809, 0.84987
Dipole moment mu (Debye): 2.3723
Isotropic polarizability alpha (Bohr^3): 74.85
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): -0.0176
HOMO-LUMO gap (Hartree): 0.2112
Electronic spatial extent r2 (Bohr^2): 1284.2807
Zero-point vibrational energy (Hartree): 0.125826
Internal energy at 0 K (Hartree): -437.95039
Internal energy at 298.15 K (Hartree): -437.94232
Enthalpy at 298.15 K (Hartree): -437.941376
Free energy at 298.15 K (Hartree): -437.984106
Heat capacity at 298.15 K (cal/mol K): 29.898
Atomization energy at 0 K (kcal/mol): -1665.9284634521
Atomization energy at 298.15 K (kcal/mol): -1675.08507478
Atomization enthalpy at 298.15 K (kcal/mol): -1683.974994783
Atomization free energy at 298.15 K (kcal/mol): -1557.3229707861