Molecule SMILES: CC(C)(C#C)OC
Rotational constants A, B, C (GHz): 3.92442, 1.92056, 1.8126
Dipole moment mu (Debye): 1.4882
Isotropic polarizability alpha (Bohr^3): 66.27
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0464
HOMO-LUMO gap (Hartree): 0.2972
Electronic spatial extent r2 (Bohr^2): 814.529
Zero-point vibrational energy (Hartree): 0.14436
Internal energy at 0 K (Hartree): -309.673807
Internal energy at 298.15 K (Hartree): -309.665
Enthalpy at 298.15 K (Hartree): -309.664056
Free energy at 298.15 K (Hartree): -309.706504
Heat capacity at 298.15 K (cal/mol K): 31.893
Atomization energy at 0 K (kcal/mol): -1585.003647794
Atomization energy at 298.15 K (kcal/mol): -1594.586337733
Atomization enthalpy at 298.15 K (kcal/mol): -1604.070508759
Atomization free energy at 298.15 K (kcal/mol): -1474.5206482