Molecule SMILES: O=C1OC(CC#C)C=C1
Rotational constants A, B, C (GHz): 5.44323, 0.92006, 0.82256
Dipole moment mu (Debye): 4.257
Isotropic polarizability alpha (Bohr^3): 73.64
HOMO energy (Hartree): -0.2729
LUMO energy (Hartree): -0.049
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 1322.7618
Zero-point vibrational energy (Hartree): 0.111938
Internal energy at 0 K (Hartree): -420.641433
Internal energy at 298.15 K (Hartree): -420.633454
Enthalpy at 298.15 K (Hartree): -420.63251
Free energy at 298.15 K (Hartree): -420.674515
Heat capacity at 298.15 K (cal/mol K): 29.523
Atomization energy at 0 K (kcal/mol): -1621.0019565971
Atomization energy at 298.15 K (kcal/mol): -1629.327746009
Atomization enthalpy at 298.15 K (kcal/mol): -1637.624670007
Atomization free energy at 298.15 K (kcal/mol): -1518.99221103