Molecule SMILES: C#CC1C=CCC2OC12
Rotational constants A, B, C (GHz): 3.21594, 1.41093, 1.10278
Dipole moment mu (Debye): 2.0872
Isotropic polarizability alpha (Bohr^3): 79.25
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2662
Electronic spatial extent r2 (Bohr^2): 1100.7434
Zero-point vibrational energy (Hartree): 0.13608
Internal energy at 0 K (Hartree): -384.647197
Internal energy at 298.15 K (Hartree): -384.63941
Enthalpy at 298.15 K (Hartree): -384.638465
Free energy at 298.15 K (Hartree): -384.679607
Heat capacity at 298.15 K (cal/mol K): 30.255
Atomization energy at 0 K (kcal/mol): -1760.9521513221
Atomization energy at 298.15 K (kcal/mol): -1771.1761554591
Atomization enthalpy at 298.15 K (kcal/mol): -1780.658443958
Atomization free energy at 298.15 K (kcal/mol): -1645.405781607