Molecule SMILES: c1cocc1OCC#N
Rotational constants A, B, C (GHz): 7.41461, 0.7731, 0.70321
Dipole moment mu (Debye): 3.4006
Isotropic polarizability alpha (Bohr^3): 68.71
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): -0.0015
HOMO-LUMO gap (Hartree): 0.2295
Electronic spatial extent r2 (Bohr^2): 1471.3411
Zero-point vibrational energy (Hartree): 0.101196
Internal energy at 0 K (Hartree): -436.698888
Internal energy at 298.15 K (Hartree): -436.691112
Enthalpy at 298.15 K (Hartree): -436.690167
Free energy at 298.15 K (Hartree): -436.732214
Heat capacity at 298.15 K (cal/mol K): 27.776
Atomization energy at 0 K (kcal/mol): -1508.4513148481
Atomization energy at 298.15 K (kcal/mol): -1516.015308334
Atomization enthalpy at 298.15 K (kcal/mol): -1523.718608818
Atomization free energy at 298.15 K (kcal/mol): -1412.972055444