Molecule SMILES: C#CCN=C1C=CCO1
Rotational constants A, B, C (GHz): 3.99605, 0.99023, 0.905
Dipole moment mu (Debye): 3.5075
Isotropic polarizability alpha (Bohr^3): 81.1
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0336
HOMO-LUMO gap (Hartree): 0.2071
Electronic spatial extent r2 (Bohr^2): 1303.7081
Zero-point vibrational energy (Hartree): 0.123717
Internal energy at 0 K (Hartree): -400.726153
Internal energy at 298.15 K (Hartree): -400.717852
Enthalpy at 298.15 K (Hartree): -400.716908
Free energy at 298.15 K (Hartree): -400.760269
Heat capacity at 298.15 K (cal/mol K): 30.383
Atomization energy at 0 K (kcal/mol): -1661.893580582
Atomization energy at 298.15 K (kcal/mol): -1670.90586484
Atomization enthalpy at 298.15 K (kcal/mol): -1679.795784843
Atomization free energy at 298.15 K (kcal/mol): -1553.795115188