Molecule SMILES: CC1(OCC=C1)C#C
Rotational constants A, B, C (GHz): 3.29914, 1.7976, 1.63025
Dipole moment mu (Debye): 1.5736
Isotropic polarizability alpha (Bohr^3): 72.19
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0065
HOMO-LUMO gap (Hartree): 0.2514
Electronic spatial extent r2 (Bohr^2): 876.2298
Zero-point vibrational energy (Hartree): 0.128607
Internal energy at 0 K (Hartree): -346.570768
Internal energy at 298.15 K (Hartree): -346.562881
Enthalpy at 298.15 K (Hartree): -346.561937
Free energy at 298.15 K (Hartree): -346.602804
Heat capacity at 298.15 K (cal/mol K): 29.693
Atomization energy at 0 K (kcal/mol): -1616.840316909
Atomization energy at 298.15 K (kcal/mol): -1626.112389893
Atomization enthalpy at 298.15 K (kcal/mol): -1635.002937405
Atomization free energy at 298.15 K (kcal/mol): -1510.186377233