Molecule SMILES: c1cocc1CC#N
Rotational constants A, B, C (GHz): 5.86879, 1.25331, 1.12638
Dipole moment mu (Debye): 3.5286
Isotropic polarizability alpha (Bohr^3): 63.12
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0009
HOMO-LUMO gap (Hartree): 0.2421
Electronic spatial extent r2 (Bohr^2): 999.3313
Zero-point vibrational energy (Hartree): 0.096921
Internal energy at 0 K (Hartree): -361.502015
Internal energy at 298.15 K (Hartree): -361.49523
Enthalpy at 298.15 K (Hartree): -361.494286
Free energy at 298.15 K (Hartree): -361.534033
Heat capacity at 298.15 K (cal/mol K): 24.317
Atomization energy at 0 K (kcal/mol): -1425.435639202
Atomization energy at 298.15 K (kcal/mol): -1432.732941363
Atomization enthalpy at 298.15 K (kcal/mol): -1439.84450086
Atomization free energy at 298.15 K (kcal/mol): -1338.518740103