Molecule SMILES: C#CCCc1ccno1
Rotational constants A, B, C (GHz): 6.85124, 0.73842, 0.69444
Dipole moment mu (Debye): 2.755
Isotropic polarizability alpha (Bohr^3): 77.89
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): -0.0147
HOMO-LUMO gap (Hartree): 0.2415
Electronic spatial extent r2 (Bohr^2): 1557.2054
Zero-point vibrational energy (Hartree): 0.123771
Internal energy at 0 K (Hartree): -400.714669
Internal energy at 298.15 K (Hartree): -400.706285
Enthalpy at 298.15 K (Hartree): -400.705341
Free energy at 298.15 K (Hartree): -400.748933
Heat capacity at 298.15 K (cal/mol K): 30.198
Atomization energy at 0 K (kcal/mol): -1654.6872672261
Atomization energy at 298.15 K (kcal/mol): -1663.6474682371
Atomization enthalpy at 298.15 K (kcal/mol): -1672.53738824
Atomization free energy at 298.15 K (kcal/mol): -1546.6816731641