Molecule SMILES: CCC1=CC(=O)OCC1
Rotational constants A, B, C (GHz): 3.14035, 1.09506, 0.87873
Dipole moment mu (Debye): 5.4142
Isotropic polarizability alpha (Bohr^3): 79.96
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): -0.0396
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 1344.6115
Zero-point vibrational energy (Hartree): 0.160012
Internal energy at 0 K (Hartree): -423.083769
Internal energy at 298.15 K (Hartree): -423.075105
Enthalpy at 298.15 K (Hartree): -423.074161
Free energy at 298.15 K (Hartree): -423.117575
Heat capacity at 298.15 K (cal/mol K): 32.095
Atomization energy at 0 K (kcal/mol): -1897.8865377931
Atomization energy at 298.15 K (kcal/mol): -1909.3366945161
Atomization enthalpy at 298.15 K (kcal/mol): -1920.0056025341
Atomization free energy at 298.15 K (kcal/mol): -1769.589185198