Molecule SMILES: c1cc(ncc1CO)O
Rotational constants A, B, C (GHz): 4.71885, 0.98393, 0.83242
Dipole moment mu (Debye): 1.4441
Isotropic polarizability alpha (Bohr^3): 75.31
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.2063
Electronic spatial extent r2 (Bohr^2): 1316.672
Zero-point vibrational energy (Hartree): 0.12632
Internal energy at 0 K (Hartree): -437.950296
Internal energy at 298.15 K (Hartree): -437.942443
Enthalpy at 298.15 K (Hartree): -437.941499
Free energy at 298.15 K (Hartree): -437.983227
Heat capacity at 298.15 K (cal/mol K): 29.609
Atomization energy at 0 K (kcal/mol): -1665.869477606
Atomization energy at 298.15 K (kcal/mol): -1675.162258387
Atomization enthalpy at 298.15 K (kcal/mol): -1684.05217839
Atomization free energy at 298.15 K (kcal/mol): -1556.771390375