Molecule SMILES: CC1C2C(O)C1C2C#C
Rotational constants A, B, C (GHz): 3.33456, 1.19244, 0.98753
Dipole moment mu (Debye): 1.2583
Isotropic polarizability alpha (Bohr^3): 82.74
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0443
HOMO-LUMO gap (Hartree): 0.2934
Electronic spatial extent r2 (Bohr^2): 1223.4136
Zero-point vibrational energy (Hartree): 0.157768
Internal energy at 0 K (Hartree): -385.795676
Internal energy at 298.15 K (Hartree): -385.786679
Enthalpy at 298.15 K (Hartree): -385.785735
Free energy at 298.15 K (Hartree): -385.829174
Heat capacity at 298.15 K (cal/mol K): 34.447
Atomization energy at 0 K (kcal/mol): -1853.7814402191
Atomization energy at 298.15 K (kcal/mol): -1865.023263954
Atomization enthalpy at 298.15 K (kcal/mol): -1875.692171972
Atomization free energy at 298.15 K (kcal/mol): -1725.5468385241