Molecule SMILES: C1C=C(CC1=O)CO
Rotational constants A, B, C (GHz): 5.81813, 1.1887, 1.00537
Dipole moment mu (Debye): 3.3824
Isotropic polarizability alpha (Bohr^3): 67.23
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0142
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 1109.8625
Zero-point vibrational energy (Hartree): 0.129428
Internal energy at 0 K (Hartree): -383.767375
Internal energy at 298.15 K (Hartree): -383.75942
Enthalpy at 298.15 K (Hartree): -383.758476
Free energy at 298.15 K (Hartree): -383.80027
Heat capacity at 298.15 K (cal/mol K): 28.68
Atomization energy at 0 K (kcal/mol): -1603.5371261091
Atomization energy at 298.15 K (kcal/mol): -1612.765900972
Atomization enthalpy at 298.15 K (kcal/mol): -1621.656448484
Atomization free energy at 298.15 K (kcal/mol): -1497.166192992