Molecule SMILES: COC(C)CC#C
Rotational constants A, B, C (GHz): 3.94272, 1.77332, 1.31023
Dipole moment mu (Debye): 1.4918
Isotropic polarizability alpha (Bohr^3): 66.33
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0573
HOMO-LUMO gap (Hartree): 0.3077
Electronic spatial extent r2 (Bohr^2): 937.8226
Zero-point vibrational energy (Hartree): 0.145061
Internal energy at 0 K (Hartree): -309.678344
Internal energy at 298.15 K (Hartree): -309.669535
Enthalpy at 298.15 K (Hartree): -309.668591
Free energy at 298.15 K (Hartree): -309.711717
Heat capacity at 298.15 K (cal/mol K): 30.835
Atomization energy at 0 K (kcal/mol): -1587.850656127
Atomization energy at 298.15 K (kcal/mol): -1597.432091048
Atomization enthalpy at 298.15 K (kcal/mol): -1606.916262074
Atomization free energy at 298.15 K (kcal/mol): -1477.791852617