Molecule SMILES: CCC#CC(C)OC
Rotational constants A, B, C (GHz): 4.56354, 0.7882, 0.71176
Dipole moment mu (Debye): 0.9817
Isotropic polarizability alpha (Bohr^3): 82.04
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0477
HOMO-LUMO gap (Hartree): 0.2887
Electronic spatial extent r2 (Bohr^2): 1672.1924
Zero-point vibrational energy (Hartree): 0.173831
Internal energy at 0 K (Hartree): -348.972471
Internal energy at 298.15 K (Hartree): -348.96196
Enthalpy at 298.15 K (Hartree): -348.961015
Free energy at 298.15 K (Hartree): -349.010481
Heat capacity at 298.15 K (cal/mol K): 35.609
Atomization energy at 0 K (kcal/mol): -1868.227324908
Atomization energy at 298.15 K (kcal/mol): -1879.407025252
Atomization enthalpy at 298.15 K (kcal/mol): -1890.668929275
Atomization free energy at 298.15 K (kcal/mol): -1738.5802004541