Molecule SMILES: COCC1C(O)C1C#C
Rotational constants A, B, C (GHz): 2.27853, 1.13256, 0.92702
Dipole moment mu (Debye): 0.4713
Isotropic polarizability alpha (Bohr^3): 78.61
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0366
HOMO-LUMO gap (Hartree): 0.2835
Electronic spatial extent r2 (Bohr^2): 1351.6374
Zero-point vibrational energy (Hartree): 0.155899
Internal energy at 0 K (Hartree): -422.957522
Internal energy at 298.15 K (Hartree): -422.947289
Enthalpy at 298.15 K (Hartree): -422.946345
Free energy at 298.15 K (Hartree): -422.993441
Heat capacity at 298.15 K (cal/mol K): 36.36
Atomization energy at 0 K (kcal/mol): -1818.66540907
Atomization energy at 298.15 K (kcal/mol): -1829.131004172
Atomization enthalpy at 298.15 K (kcal/mol): -1839.79991219
Atomization free energy at 298.15 K (kcal/mol): -1691.693982992