Molecule SMILES: CC1=CC(OCC1)C#N
Rotational constants A, B, C (GHz): 2.76015, 1.23602, 0.919
Dipole moment mu (Debye): 5.1993
Isotropic polarizability alpha (Bohr^3): 79.52
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): -0.0013
HOMO-LUMO gap (Hartree): 0.2594
Electronic spatial extent r2 (Bohr^2): 1273.5757
Zero-point vibrational energy (Hartree): 0.147922
Internal energy at 0 K (Hartree): -401.969841
Internal energy at 298.15 K (Hartree): -401.961299
Enthalpy at 298.15 K (Hartree): -401.960355
Free energy at 298.15 K (Hartree): -402.00323
Heat capacity at 298.15 K (cal/mol K): 31.766
Atomization energy at 0 K (kcal/mol): -1814.46737386
Atomization energy at 298.15 K (kcal/mol): -1825.105533937
Atomization enthalpy at 298.15 K (kcal/mol): -1835.18144595
Atomization free energy at 298.15 K (kcal/mol): -1692.541747651