Molecule SMILES: C#CC1CC2OC12C#C
Rotational constants A, B, C (GHz): 2.42602, 1.47901, 1.10194
Dipole moment mu (Debye): 1.9988
Isotropic polarizability alpha (Bohr^3): 79.36
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0124
HOMO-LUMO gap (Hartree): 0.2601
Electronic spatial extent r2 (Bohr^2): 1109.8941
Zero-point vibrational energy (Hartree): 0.109627
Internal energy at 0 K (Hartree): -383.377818
Internal energy at 298.15 K (Hartree): -383.369542
Enthalpy at 298.15 K (Hartree): -383.368598
Free energy at 298.15 K (Hartree): -383.410653
Heat capacity at 298.15 K (cal/mol K): 31.575
Atomization energy at 0 K (kcal/mol): -1592.257024325
Atomization energy at 298.15 K (kcal/mol): -1600.3970710731
Atomization enthalpy at 298.15 K (kcal/mol): -1608.693995071
Atomization free energy at 298.15 K (kcal/mol): -1490.3483077071