Molecule SMILES: c1cc(oc1)OCC#N
Rotational constants A, B, C (GHz): 7.2819, 0.80526, 0.73857
Dipole moment mu (Debye): 4.0892
Isotropic polarizability alpha (Bohr^3): 69.8
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): -0.0039
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 1429.3805
Zero-point vibrational energy (Hartree): 0.100864
Internal energy at 0 K (Hartree): -436.703563
Internal energy at 298.15 K (Hartree): -436.6956
Enthalpy at 298.15 K (Hartree): -436.694655
Free energy at 298.15 K (Hartree): -436.738052
Heat capacity at 298.15 K (cal/mol K): 27.84
Atomization energy at 0 K (kcal/mol): -1511.384919423
Atomization energy at 298.15 K (kcal/mol): -1518.831568726
Atomization enthalpy at 298.15 K (kcal/mol): -1526.53486921
Atomization free energy at 298.15 K (kcal/mol): -1416.635452986