Molecule SMILES: CC1(CCO)OC1C#C
Rotational constants A, B, C (GHz): 4.80826, 0.75307, 0.71392
Dipole moment mu (Debye): 1.4045
Isotropic polarizability alpha (Bohr^3): 79.32
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2732
Electronic spatial extent r2 (Bohr^2): 1589.205
Zero-point vibrational energy (Hartree): 0.155423
Internal energy at 0 K (Hartree): -422.969124
Internal energy at 298.15 K (Hartree): -422.958851
Enthalpy at 298.15 K (Hartree): -422.957907
Free energy at 298.15 K (Hartree): -423.004638
Heat capacity at 298.15 K (cal/mol K): 37.066
Atomization energy at 0 K (kcal/mol): -1825.9457684881
Atomization energy at 298.15 K (kcal/mol): -1836.38626323
Atomization enthalpy at 298.15 K (kcal/mol): -1847.055171248
Atomization free energy at 298.15 K (kcal/mol): -1698.720201265