Molecule SMILES: CC1OC(OC1C)C#C
Rotational constants A, B, C (GHz): 2.95567, 1.25736, 1.02286
Dipole moment mu (Debye): 1.5184
Isotropic polarizability alpha (Bohr^3): 77.09
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): 0.0348
HOMO-LUMO gap (Hartree): 0.2933
Electronic spatial extent r2 (Bohr^2): 1222.3176
Zero-point vibrational energy (Hartree): 0.15727
Internal energy at 0 K (Hartree): -422.996699
Internal energy at 298.15 K (Hartree): -422.987443
Enthalpy at 298.15 K (Hartree): -422.986499
Free energy at 298.15 K (Hartree): -423.030975
Heat capacity at 298.15 K (cal/mol K): 34.498
Atomization energy at 0 K (kcal/mol): -1843.249329163
Atomization energy at 298.15 K (kcal/mol): -1854.328000558
Atomization enthalpy at 298.15 K (kcal/mol): -1864.996908576
Atomization free energy at 298.15 K (kcal/mol): -1715.2469057981