Molecule SMILES: CC#CC1=CC(C)OC1
Rotational constants A, B, C (GHz): 5.10757, 0.72268, 0.66163
Dipole moment mu (Debye): 1.9223
Isotropic polarizability alpha (Bohr^3): 93.76
HOMO energy (Hartree): -0.22
LUMO energy (Hartree): -0.016
HOMO-LUMO gap (Hartree): 0.2041
Electronic spatial extent r2 (Bohr^2): 1742.0953
Zero-point vibrational energy (Hartree): 0.157578
Internal energy at 0 K (Hartree): -385.883524
Internal energy at 298.15 K (Hartree): -385.873701
Enthalpy at 298.15 K (Hartree): -385.872757
Free energy at 298.15 K (Hartree): -385.92021
Heat capacity at 298.15 K (cal/mol K): 34.282
Atomization energy at 0 K (kcal/mol): -1908.9068508511
Atomization energy at 298.15 K (kcal/mol): -1919.6303521521
Atomization enthalpy at 298.15 K (kcal/mol): -1930.29926017
Atomization free energy at 298.15 K (kcal/mol): -1782.6727478481