Molecule SMILES: CC(C)OCC#C
Rotational constants A, B, C (GHz): 6.57424, 1.25235, 1.11495
Dipole moment mu (Debye): 1.3646
Isotropic polarizability alpha (Bohr^3): 67.44
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0361
HOMO-LUMO gap (Hartree): 0.2881
Electronic spatial extent r2 (Bohr^2): 1071.282
Zero-point vibrational energy (Hartree): 0.144776
Internal energy at 0 K (Hartree): -309.677968
Internal energy at 298.15 K (Hartree): -309.669192
Enthalpy at 298.15 K (Hartree): -309.668248
Free energy at 298.15 K (Hartree): -309.711516
Heat capacity at 298.15 K (cal/mol K): 30.851
Atomization energy at 0 K (kcal/mol): -1587.614712743
Atomization energy at 298.15 K (kcal/mol): -1597.216855461
Atomization enthalpy at 298.15 K (kcal/mol): -1606.701026487
Atomization free energy at 298.15 K (kcal/mol): -1477.665723308