Molecule SMILES: CC1=C(C(=O)OC1)C#C
Rotational constants A, B, C (GHz): 2.07504, 1.81488, 0.97994
Dipole moment mu (Debye): 5.1666
Isotropic polarizability alpha (Bohr^3): 78.29
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): -0.0551
HOMO-LUMO gap (Hartree): 0.197
Electronic spatial extent r2 (Bohr^2): 1144.1222
Zero-point vibrational energy (Hartree): 0.111117
Internal energy at 0 K (Hartree): -420.654989
Internal energy at 298.15 K (Hartree): -420.646525
Enthalpy at 298.15 K (Hartree): -420.645581
Free energy at 298.15 K (Hartree): -420.688176
Heat capacity at 298.15 K (cal/mol K): 30.806
Atomization energy at 0 K (kcal/mol): -1629.5084686011
Atomization energy at 298.15 K (kcal/mol): -1637.5299161481
Atomization enthalpy at 298.15 K (kcal/mol): -1645.826840146
Atomization free energy at 298.15 K (kcal/mol): -1527.5646114791