Molecule SMILES: C1C=CC(=O)COCO1
Rotational constants A, B, C (GHz): 2.74053, 1.48561, 1.05885
Dipole moment mu (Debye): 1.5778
Isotropic polarizability alpha (Bohr^3): 71.76
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0685
HOMO-LUMO gap (Hartree): 0.1783
Electronic spatial extent r2 (Bohr^2): 1105.0045
Zero-point vibrational energy (Hartree): 0.13694
Internal energy at 0 K (Hartree): -458.955046
Internal energy at 298.15 K (Hartree): -458.947085
Enthalpy at 298.15 K (Hartree): -458.946141
Free energy at 298.15 K (Hartree): -458.9883
Heat capacity at 298.15 K (cal/mol K): 29.607
Atomization energy at 0 K (kcal/mol): -1680.778463937
Atomization energy at 298.15 K (kcal/mol): -1690.89202649
Atomization enthalpy at 298.15 K (kcal/mol): -1700.374942498
Atomization free energy at 298.15 K (kcal/mol): -1565.249664474