Molecule SMILES: CC1OC2CC2C1C#C
Rotational constants A, B, C (GHz): 2.53772, 1.58515, 1.20117
Dipole moment mu (Debye): 0.921
Isotropic polarizability alpha (Bohr^3): 79.66
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.05
HOMO-LUMO gap (Hartree): 0.2824
Electronic spatial extent r2 (Bohr^2): 1084.1959
Zero-point vibrational energy (Hartree): 0.158444
Internal energy at 0 K (Hartree): -385.842992
Internal energy at 298.15 K (Hartree): -385.83444
Enthalpy at 298.15 K (Hartree): -385.833496
Free energy at 298.15 K (Hartree): -385.876211
Heat capacity at 298.15 K (cal/mol K): 33.169
Atomization energy at 0 K (kcal/mol): -1883.472656063
Atomization energy at 298.15 K (kcal/mol): -1894.993721303
Atomization enthalpy at 298.15 K (kcal/mol): -1905.662629321
Atomization free energy at 298.15 K (kcal/mol): -1755.062979357