Molecule SMILES: COCC(COC)C#C
Rotational constants A, B, C (GHz): 2.89745, 0.77887, 0.64202
Dipole moment mu (Debye): 2.3555
Isotropic polarizability alpha (Bohr^3): 82.83
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.0569
HOMO-LUMO gap (Hartree): 0.3086
Electronic spatial extent r2 (Bohr^2): 1793.8896
Zero-point vibrational energy (Hartree): 0.178244
Internal energy at 0 K (Hartree): -424.162889
Internal energy at 298.15 K (Hartree): -424.151545
Enthalpy at 298.15 K (Hartree): -424.150601
Free energy at 298.15 K (Hartree): -424.200593
Heat capacity at 298.15 K (cal/mol K): 38.595
Atomization energy at 0 K (kcal/mol): -1947.1924299591
Atomization energy at 298.15 K (kcal/mol): -1958.73796805
Atomization enthalpy at 298.15 K (kcal/mol): -1970.592868078
Atomization free energy at 298.15 K (kcal/mol): -1807.9701456741