Molecule SMILES: C#CC1CCC2CC2O1
Rotational constants A, B, C (GHz): 3.67776, 1.19119, 0.99357
Dipole moment mu (Debye): 1.6959
Isotropic polarizability alpha (Bohr^3): 81.44
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0394
HOMO-LUMO gap (Hartree): 0.2828
Electronic spatial extent r2 (Bohr^2): 1213.0094
Zero-point vibrational energy (Hartree): 0.15956
Internal energy at 0 K (Hartree): -385.842227
Internal energy at 298.15 K (Hartree): -385.834099
Enthalpy at 298.15 K (Hartree): -385.833155
Free energy at 298.15 K (Hartree): -385.874809
Heat capacity at 298.15 K (cal/mol K): 32.098
Atomization energy at 0 K (kcal/mol): -1882.992611678
Atomization energy at 298.15 K (kcal/mol): -1894.7797407341
Atomization enthalpy at 298.15 K (kcal/mol): -1905.448648752
Atomization free energy at 298.15 K (kcal/mol): -1754.1832117391