Molecule SMILES: CC1(O)CC(=O)C=C1
Rotational constants A, B, C (GHz): 3.94342, 1.53898, 1.43389
Dipole moment mu (Debye): 4.1513
Isotropic polarizability alpha (Bohr^3): 67.37
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): -0.0494
HOMO-LUMO gap (Hartree): 0.1912
Electronic spatial extent r2 (Bohr^2): 919.9071
Zero-point vibrational energy (Hartree): 0.129323
Internal energy at 0 K (Hartree): -383.776531
Internal energy at 298.15 K (Hartree): -383.768771
Enthalpy at 298.15 K (Hartree): -383.767827
Free energy at 298.15 K (Hartree): -383.808606
Heat capacity at 298.15 K (cal/mol K): 29.402
Atomization energy at 0 K (kcal/mol): -1609.282598513
Atomization energy at 298.15 K (kcal/mol): -1618.633737631
Atomization enthalpy at 298.15 K (kcal/mol): -1627.524285143
Atomization free energy at 298.15 K (kcal/mol): -1502.397108016