Molecule SMILES: CCC#CC1OC2CC12
Rotational constants A, B, C (GHz): 5.06241, 0.70298, 0.67165
Dipole moment mu (Debye): 1.7086
Isotropic polarizability alpha (Bohr^3): 85.62
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.2601
Electronic spatial extent r2 (Bohr^2): 1745.9634
Zero-point vibrational energy (Hartree): 0.158059
Internal energy at 0 K (Hartree): -385.818061
Internal energy at 298.15 K (Hartree): -385.80896
Enthalpy at 298.15 K (Hartree): -385.808016
Free energy at 298.15 K (Hartree): -385.853575
Heat capacity at 298.15 K (cal/mol K): 33.036
Atomization energy at 0 K (kcal/mol): -1867.828229184
Atomization energy at 298.15 K (kcal/mol): -1879.0047919831
Atomization enthalpy at 298.15 K (kcal/mol): -1889.673700001
Atomization free energy at 298.15 K (kcal/mol): -1740.858685633