Molecule SMILES: CCC1C2OCC12C#C
Rotational constants A, B, C (GHz): 2.74364, 1.17629, 0.94772
Dipole moment mu (Debye): 0.9786
Isotropic polarizability alpha (Bohr^3): 84.09
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.031
HOMO-LUMO gap (Hartree): 0.263
Electronic spatial extent r2 (Bohr^2): 1302.2635
Zero-point vibrational energy (Hartree): 0.157461
Internal energy at 0 K (Hartree): -385.815963
Internal energy at 298.15 K (Hartree): -385.806891
Enthalpy at 298.15 K (Hartree): -385.805947
Free energy at 298.15 K (Hartree): -385.849908
Heat capacity at 298.15 K (cal/mol K): 34.111
Atomization energy at 0 K (kcal/mol): -1866.5117153021
Atomization energy at 298.15 K (kcal/mol): -1877.7064758621
Atomization enthalpy at 298.15 K (kcal/mol): -1888.37538388
Atomization free energy at 298.15 K (kcal/mol): -1738.5576101301