Molecule SMILES: c1cocc1C#N
Rotational constants A, B, C (GHz): 9.34682, 1.94393, 1.60924
Dipole moment mu (Debye): 3.9819
Isotropic polarizability alpha (Bohr^3): 54.46
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 684.2208
Zero-point vibrational energy (Hartree): 0.068859
Internal energy at 0 K (Hartree): -322.217569
Internal energy at 298.15 K (Hartree): -322.212244
Enthalpy at 298.15 K (Hartree): -322.2113
Free energy at 298.15 K (Hartree): -322.246743
Heat capacity at 298.15 K (cal/mol K): 19.235
Atomization energy at 0 K (kcal/mol): -1151.13388505
Atomization energy at 298.15 K (kcal/mol): -1156.68106461
Atomization enthalpy at 298.15 K (kcal/mol): -1162.014263601
Atomization free energy at 298.15 K (kcal/mol): -1084.930430532