Molecule SMILES: OC1C2CC1C2C#C
Rotational constants A, B, C (GHz): 4.20973, 1.59891, 1.34555
Dipole moment mu (Debye): 1.0803
Isotropic polarizability alpha (Bohr^3): 71.45
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.0441
HOMO-LUMO gap (Hartree): 0.2986
Electronic spatial extent r2 (Bohr^2): 923.6022
Zero-point vibrational energy (Hartree): 0.13024
Internal energy at 0 K (Hartree): -346.51255
Internal energy at 298.15 K (Hartree): -346.505367
Enthalpy at 298.15 K (Hartree): -346.504423
Free energy at 298.15 K (Hartree): -346.543605
Heat capacity at 298.15 K (cal/mol K): 28.351
Atomization energy at 0 K (kcal/mol): -1580.307997947
Atomization energy at 298.15 K (kcal/mol): -1590.021837267
Atomization enthalpy at 298.15 K (kcal/mol): -1598.9123847789
Atomization free energy at 298.15 K (kcal/mol): -1473.038471942