Molecule SMILES: C#CC1CC2=CCOC12
Rotational constants A, B, C (GHz): 2.6129, 1.61202, 1.33948
Dipole moment mu (Debye): 1.5359
Isotropic polarizability alpha (Bohr^3): 80.23
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): 0.0044
HOMO-LUMO gap (Hartree): 0.2331
Electronic spatial extent r2 (Bohr^2): 1013.7884
Zero-point vibrational energy (Hartree): 0.135663
Internal energy at 0 K (Hartree): -384.621204
Internal energy at 298.15 K (Hartree): -384.613406
Enthalpy at 298.15 K (Hartree): -384.612461
Free energy at 298.15 K (Hartree): -384.653607
Heat capacity at 298.15 K (cal/mol K): 30.097
Atomization energy at 0 K (kcal/mol): -1744.641309885
Atomization energy at 298.15 K (kcal/mol): -1754.8584114231
Atomization enthalpy at 298.15 K (kcal/mol): -1764.340699922
Atomization free energy at 298.15 K (kcal/mol): -1629.0905476071