Molecule SMILES: CC#CCC1OC1(C)C
Rotational constants A, B, C (GHz): 4.55692, 0.64861, 0.61383
Dipole moment mu (Debye): 1.6155
Isotropic polarizability alpha (Bohr^3): 89.09
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.059
HOMO-LUMO gap (Hartree): 0.3008
Electronic spatial extent r2 (Bohr^2): 1918.161
Zero-point vibrational energy (Hartree): 0.178393
Internal energy at 0 K (Hartree): -387.06133
Internal energy at 298.15 K (Hartree): -387.050195
Enthalpy at 298.15 K (Hartree): -387.049251
Free energy at 298.15 K (Hartree): -387.099665
Heat capacity at 298.15 K (cal/mol K): 38.689
Atomization energy at 0 K (kcal/mol): -2020.139096191
Atomization energy at 298.15 K (kcal/mol): -2031.816411172
Atomization enthalpy at 298.15 K (kcal/mol): -2043.6713112
Atomization free energy at 298.15 K (kcal/mol): -1881.5687937571