Molecule SMILES: OC1C=CCC1C#C
Rotational constants A, B, C (GHz): 2.85461, 2.13301, 1.48168
Dipole moment mu (Debye): 1.6671
Isotropic polarizability alpha (Bohr^3): 70.64
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.2623
Electronic spatial extent r2 (Bohr^2): 873.1817
Zero-point vibrational energy (Hartree): 0.130311
Internal energy at 0 K (Hartree): -346.576534
Internal energy at 298.15 K (Hartree): -346.568979
Enthalpy at 298.15 K (Hartree): -346.568035
Free energy at 298.15 K (Hartree): -346.60824
Heat capacity at 298.15 K (cal/mol K): 29.037
Atomization energy at 0 K (kcal/mol): -1620.458533803
Atomization energy at 298.15 K (kcal/mol): -1629.938939775
Atomization enthalpy at 298.15 K (kcal/mol): -1638.829487287
Atomization free energy at 298.15 K (kcal/mol): -1513.5975161571