Molecule SMILES: OC(C#C)C1=COC=C1
Rotational constants A, B, C (GHz): 3.31008, 1.18897, 0.91299
Dipole moment mu (Debye): 1.416
Isotropic polarizability alpha (Bohr^3): 71.62
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2398
Electronic spatial extent r2 (Bohr^2): 1209.5225
Zero-point vibrational energy (Hartree): 0.111802
Internal energy at 0 K (Hartree): -420.604449
Internal energy at 298.15 K (Hartree): -420.596214
Enthalpy at 298.15 K (Hartree): -420.595269
Free energy at 298.15 K (Hartree): -420.637858
Heat capacity at 298.15 K (cal/mol K): 30.601
Atomization energy at 0 K (kcal/mol): -1597.7941637411
Atomization energy at 298.15 K (kcal/mol): -1605.9593108491
Atomization enthalpy at 298.15 K (kcal/mol): -1614.255607338
Atomization free energy at 298.15 K (kcal/mol): -1495.989613617