Molecule SMILES: CCCOC(C)C#C
Rotational constants A, B, C (GHz): 4.76036, 0.8602, 0.76321
Dipole moment mu (Debye): 1.2662
Isotropic polarizability alpha (Bohr^3): 78.72
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0413
HOMO-LUMO gap (Hartree): 0.2929
Electronic spatial extent r2 (Bohr^2): 1533.7088
Zero-point vibrational energy (Hartree): 0.17335
Internal energy at 0 K (Hartree): -348.966476
Internal energy at 298.15 K (Hartree): -348.956277
Enthalpy at 298.15 K (Hartree): -348.955333
Free energy at 298.15 K (Hartree): -349.002579
Heat capacity at 298.15 K (cal/mol K): 35.712
Atomization energy at 0 K (kcal/mol): -1864.465408453
Atomization energy at 298.15 K (kcal/mol): -1875.840891605
Atomization enthalpy at 298.15 K (kcal/mol): -1887.103423137
Atomization free energy at 298.15 K (kcal/mol): -1733.6216243361