Molecule SMILES: CC#CC1=CCOC1C
Rotational constants A, B, C (GHz): 3.47372, 0.9103, 0.75203
Dipole moment mu (Debye): 1.9769
Isotropic polarizability alpha (Bohr^3): 92.14
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): -0.0156
HOMO-LUMO gap (Hartree): 0.2037
Electronic spatial extent r2 (Bohr^2): 1542.4843
Zero-point vibrational energy (Hartree): 0.157562
Internal energy at 0 K (Hartree): -385.883758
Internal energy at 298.15 K (Hartree): -385.873938
Enthalpy at 298.15 K (Hartree): -385.872994
Free energy at 298.15 K (Hartree): -385.920874
Heat capacity at 298.15 K (cal/mol K): 34.257
Atomization energy at 0 K (kcal/mol): -1909.0536879571
Atomization energy at 298.15 K (kcal/mol): -1919.7790717851
Atomization enthalpy at 298.15 K (kcal/mol): -1930.447979803
Atomization free energy at 298.15 K (kcal/mol): -1783.0894138241