Molecule SMILES: C1CC(=O)COCC=C1
Rotational constants A, B, C (GHz): 2.05851, 1.78353, 1.20543
Dipole moment mu (Debye): 3.4379
Isotropic polarizability alpha (Bohr^3): 76.71
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): -0.0258
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 1086.6173
Zero-point vibrational energy (Hartree): 0.16037
Internal energy at 0 K (Hartree): -423.030323
Internal energy at 298.15 K (Hartree): -423.022178
Enthalpy at 298.15 K (Hartree): -423.021234
Free energy at 298.15 K (Hartree): -423.063103
Heat capacity at 298.15 K (cal/mol K): 31.363
Atomization energy at 0 K (kcal/mol): -1864.3486917791
Atomization energy at 298.15 K (kcal/mol): -1876.1245256731
Atomization enthalpy at 298.15 K (kcal/mol): -1886.793433691
Atomization free energy at 298.15 K (kcal/mol): -1735.40751495