Molecule SMILES: COCC1(C)OC1C#C
Rotational constants A, B, C (GHz): 2.4095, 1.09282, 0.84039
Dipole moment mu (Debye): 2.3271
Isotropic polarizability alpha (Bohr^3): 79.58
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2761
Electronic spatial extent r2 (Bohr^2): 1417.7582
Zero-point vibrational energy (Hartree): 0.154884
Internal energy at 0 K (Hartree): -422.960742
Internal energy at 298.15 K (Hartree): -422.950484
Enthalpy at 298.15 K (Hartree): -422.94954
Free energy at 298.15 K (Hartree): -422.996281
Heat capacity at 298.15 K (cal/mol K): 36.576
Atomization energy at 0 K (kcal/mol): -1820.68598805
Atomization energy at 298.15 K (kcal/mol): -1831.135895427
Atomization enthalpy at 298.15 K (kcal/mol): -1841.804803445
Atomization free energy at 298.15 K (kcal/mol): -1693.476108552