Molecule SMILES: COCC1OC1(C)C#C
Rotational constants A, B, C (GHz): 4.05466, 0.77161, 0.71761
Dipole moment mu (Debye): 2.5719
Isotropic polarizability alpha (Bohr^3): 80.38
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2861
Electronic spatial extent r2 (Bohr^2): 1629.1055
Zero-point vibrational energy (Hartree): 0.154658
Internal energy at 0 K (Hartree): -422.957872
Internal energy at 298.15 K (Hartree): -422.94747
Enthalpy at 298.15 K (Hartree): -422.946525
Free energy at 298.15 K (Hartree): -422.993821
Heat capacity at 298.15 K (cal/mol K): 36.733
Atomization energy at 0 K (kcal/mol): -1818.8850372201
Atomization energy at 298.15 K (kcal/mol): -1829.244583301
Atomization enthalpy at 298.15 K (kcal/mol): -1839.91286381
Atomization free energy at 298.15 K (kcal/mol): -1691.9324364121