Molecule SMILES: O=C1C=CCCC1C#N
Rotational constants A, B, C (GHz): 2.81368, 1.43893, 0.9868
Dipole moment mu (Debye): 6.6936
Isotropic polarizability alpha (Bohr^3): 76.19
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): -0.0703
HOMO-LUMO gap (Hartree): 0.1925
Electronic spatial extent r2 (Bohr^2): 1142.1203
Zero-point vibrational energy (Hartree): 0.125677
Internal energy at 0 K (Hartree): -400.800056
Internal energy at 298.15 K (Hartree): -400.792236
Enthalpy at 298.15 K (Hartree): -400.791291
Free energy at 298.15 K (Hartree): -400.832719
Heat capacity at 298.15 K (cal/mol K): 29.173
Atomization energy at 0 K (kcal/mol): -1708.2683782091
Atomization energy at 298.15 K (kcal/mol): -1717.582494296
Atomization enthalpy at 298.15 K (kcal/mol): -1726.47178679
Atomization free energy at 298.15 K (kcal/mol): -1599.2581422381