Molecule SMILES: COC1CC=C(C1)C#C
Rotational constants A, B, C (GHz): 4.26329, 0.89676, 0.81567
Dipole moment mu (Debye): 1.6053
Isotropic polarizability alpha (Bohr^3): 88.39
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): -0.0143
HOMO-LUMO gap (Hartree): 0.211
Electronic spatial extent r2 (Bohr^2): 1447.4729
Zero-point vibrational energy (Hartree): 0.157826
Internal energy at 0 K (Hartree): -385.865369
Internal energy at 298.15 K (Hartree): -385.856203
Enthalpy at 298.15 K (Hartree): -385.855259
Free energy at 298.15 K (Hartree): -385.899692
Heat capacity at 298.15 K (cal/mol K): 33.994
Atomization energy at 0 K (kcal/mol): -1897.514424956
Atomization energy at 298.15 K (kcal/mol): -1908.65019967
Atomization enthalpy at 298.15 K (kcal/mol): -1919.319107688
Atomization free energy at 298.15 K (kcal/mol): -1769.797518186