Molecule SMILES: C#CC12COC1CCC2
Rotational constants A, B, C (GHz): 2.32338, 1.65909, 1.25302
Dipole moment mu (Debye): 1.3819
Isotropic polarizability alpha (Bohr^3): 80.55
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.04
HOMO-LUMO gap (Hartree): 0.2912
Electronic spatial extent r2 (Bohr^2): 1074.0433
Zero-point vibrational energy (Hartree): 0.160022
Internal energy at 0 K (Hartree): -385.852368
Internal energy at 298.15 K (Hartree): -385.844302
Enthalpy at 298.15 K (Hartree): -385.843358
Free energy at 298.15 K (Hartree): -385.884992
Heat capacity at 298.15 K (cal/mol K): 31.554
Atomization energy at 0 K (kcal/mol): -1889.3561804471
Atomization energy at 298.15 K (kcal/mol): -1901.1822150611
Atomization enthalpy at 298.15 K (kcal/mol): -1911.851123079
Atomization free energy at 298.15 K (kcal/mol): -1760.5731358861