Molecule SMILES: CCOC1COC1C#C
Rotational constants A, B, C (GHz): 2.43791, 1.12256, 0.83644
Dipole moment mu (Debye): 2.4606
Isotropic polarizability alpha (Bohr^3): 78.3
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0224
HOMO-LUMO gap (Hartree): 0.2739
Electronic spatial extent r2 (Bohr^2): 1412.7227
Zero-point vibrational energy (Hartree): 0.156249
Internal energy at 0 K (Hartree): -422.956572
Internal energy at 298.15 K (Hartree): -422.946745
Enthalpy at 298.15 K (Hartree): -422.9458
Free energy at 298.15 K (Hartree): -422.992628
Heat capacity at 298.15 K (cal/mol K): 34.601
Atomization energy at 0 K (kcal/mol): -1818.0692755201
Atomization energy at 298.15 K (kcal/mol): -1828.7896392761
Atomization enthalpy at 298.15 K (kcal/mol): -1839.457919785
Atomization free energy at 298.15 K (kcal/mol): -1691.183818175