Molecule SMILES: CC#CC1C2OC2C1C
Rotational constants A, B, C (GHz): 3.00735, 1.04242, 0.91917
Dipole moment mu (Debye): 1.5166
Isotropic polarizability alpha (Bohr^3): 84.35
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0493
HOMO-LUMO gap (Hartree): 0.2855
Electronic spatial extent r2 (Bohr^2): 1367.7905
Zero-point vibrational energy (Hartree): 0.157117
Internal energy at 0 K (Hartree): -385.82989
Internal energy at 298.15 K (Hartree): -385.820362
Enthalpy at 298.15 K (Hartree): -385.819418
Free energy at 298.15 K (Hartree): -385.866632
Heat capacity at 298.15 K (cal/mol K): 33.928
Atomization energy at 0 K (kcal/mol): -1875.251033145
Atomization energy at 298.15 K (kcal/mol): -1886.1596496011
Atomization enthalpy at 298.15 K (kcal/mol): -1896.828557619
Atomization free energy at 298.15 K (kcal/mol): -1749.052070646