Molecule SMILES: OC1CC=CC(C1)C#C
Rotational constants A, B, C (GHz): 2.42793, 1.33665, 1.01814
Dipole moment mu (Debye): 1.3794
Isotropic polarizability alpha (Bohr^3): 82.61
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2631
Electronic spatial extent r2 (Bohr^2): 1214.625
Zero-point vibrational energy (Hartree): 0.159255
Internal energy at 0 K (Hartree): -385.868769
Internal energy at 298.15 K (Hartree): -385.860044
Enthalpy at 298.15 K (Hartree): -385.859099
Free energy at 298.15 K (Hartree): -385.901983
Heat capacity at 298.15 K (cal/mol K): 33.87
Atomization energy at 0 K (kcal/mol): -1899.647955556
Atomization energy at 298.15 K (kcal/mol): -1911.060461739
Atomization enthalpy at 298.15 K (kcal/mol): -1921.728742248
Atomization free energy at 298.15 K (kcal/mol): -1771.235141305