Molecule SMILES: CC#CCC12CC1OC2
Rotational constants A, B, C (GHz): 4.27874, 0.76539, 0.73727
Dipole moment mu (Debye): 1.9004
Isotropic polarizability alpha (Bohr^3): 83.8
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0518
HOMO-LUMO gap (Hartree): 0.2817
Electronic spatial extent r2 (Bohr^2): 1609.5108
Zero-point vibrational energy (Hartree): 0.15747
Internal energy at 0 K (Hartree): -385.81959
Internal energy at 298.15 K (Hartree): -385.810144
Enthalpy at 298.15 K (Hartree): -385.8092
Free energy at 298.15 K (Hartree): -385.856235
Heat capacity at 298.15 K (cal/mol K): 33.502
Atomization energy at 0 K (kcal/mol): -1868.7876904451
Atomization energy at 298.15 K (kcal/mol): -1879.7477626391
Atomization enthalpy at 298.15 K (kcal/mol): -1890.416670657
Atomization free energy at 298.15 K (kcal/mol): -1742.5278595731