Molecule SMILES: CC1(CC1O)C#CC#C
Rotational constants A, B, C (GHz): 4.31537, 0.70966, 0.67777
Dipole moment mu (Debye): 2.189
Isotropic polarizability alpha (Bohr^3): 94.34
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): -0.0105
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 1665.1293
Zero-point vibrational energy (Hartree): 0.132444
Internal energy at 0 K (Hartree): -384.621437
Internal energy at 298.15 K (Hartree): -384.611602
Enthalpy at 298.15 K (Hartree): -384.610657
Free energy at 298.15 K (Hartree): -384.656097
Heat capacity at 298.15 K (cal/mol K): 36.208
Atomization energy at 0 K (kcal/mol): -1744.7875194821
Atomization energy at 298.15 K (kcal/mol): -1753.7263851871
Atomization enthalpy at 298.15 K (kcal/mol): -1763.208673686
Atomization free energy at 298.15 K (kcal/mol): -1630.653045017