Molecule SMILES: CC(O)C1CC(O)C=C1
Rotational constants A, B, C (GHz): 2.75551, 1.29587, 1.15094
Dipole moment mu (Debye): 2.4119
Isotropic polarizability alpha (Bohr^3): 79.71
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.002
HOMO-LUMO gap (Hartree): 0.2461
Electronic spatial extent r2 (Bohr^2): 1180.5104
Zero-point vibrational energy (Hartree): 0.182765
Internal energy at 0 K (Hartree): -424.238472
Internal energy at 298.15 K (Hartree): -424.229445
Enthalpy at 298.15 K (Hartree): -424.228501
Free energy at 298.15 K (Hartree): -424.271786
Heat capacity at 298.15 K (cal/mol K): 35.242
Atomization energy at 0 K (kcal/mol): -1994.6214427061
Atomization energy at 298.15 K (kcal/mol): -2007.6209191501
Atomization enthalpy at 298.15 K (kcal/mol): -2019.475819178
Atomization free energy at 298.15 K (kcal/mol): -1852.6443939111