Molecule SMILES: C#CC1CCC2COC12
Rotational constants A, B, C (GHz): 3.01934, 1.42479, 1.12562
Dipole moment mu (Debye): 2.2604
Isotropic polarizability alpha (Bohr^3): 80.56
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0555
HOMO-LUMO gap (Hartree): 0.2981
Electronic spatial extent r2 (Bohr^2): 1116.8189
Zero-point vibrational energy (Hartree): 0.160416
Internal energy at 0 K (Hartree): -385.852966
Internal energy at 298.15 K (Hartree): -385.845057
Enthalpy at 298.15 K (Hartree): -385.844113
Free energy at 298.15 K (Hartree): -385.885426
Heat capacity at 298.15 K (cal/mol K): 30.98
Atomization energy at 0 K (kcal/mol): -1889.731430829
Atomization energy at 298.15 K (kcal/mol): -1901.6559843561
Atomization enthalpy at 298.15 K (kcal/mol): -1912.324892374
Atomization free energy at 298.15 K (kcal/mol): -1760.8454747921