Molecule SMILES: OC1COC(C1)C#C
Rotational constants A, B, C (GHz): 4.92941, 1.35902, 1.21614
Dipole moment mu (Debye): 2.035
Isotropic polarizability alpha (Bohr^3): 66.85
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0379
HOMO-LUMO gap (Hartree): 0.2857
Electronic spatial extent r2 (Bohr^2): 995.3212
Zero-point vibrational energy (Hartree): 0.129625
Internal energy at 0 K (Hartree): -383.700981
Internal energy at 298.15 K (Hartree): -383.69304
Enthalpy at 298.15 K (Hartree): -383.692096
Free energy at 298.15 K (Hartree): -383.733813
Heat capacity at 298.15 K (cal/mol K): 29.222
Atomization energy at 0 K (kcal/mol): -1561.8742935631
Atomization energy at 298.15 K (kcal/mol): -1571.111853552
Atomization enthalpy at 298.15 K (kcal/mol): -1580.002401064
Atomization free energy at 298.15 K (kcal/mol): -1455.463827379