Molecule SMILES: CCC(=O)c1ccco1
Rotational constants A, B, C (GHz): 4.37513, 1.02586, 0.83952
Dipole moment mu (Debye): 2.9896
Isotropic polarizability alpha (Bohr^3): 79.13
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.0485
HOMO-LUMO gap (Hartree): 0.1912
Electronic spatial extent r2 (Bohr^2): 1349.3331
Zero-point vibrational energy (Hartree): 0.135545
Internal energy at 0 K (Hartree): -421.884208
Internal energy at 298.15 K (Hartree): -421.875665
Enthalpy at 298.15 K (Hartree): -421.874721
Free energy at 298.15 K (Hartree): -421.918387
Heat capacity at 298.15 K (cal/mol K): 30.668
Atomization energy at 0 K (kcal/mol): -1773.0028341581
Atomization energy at 298.15 K (kcal/mol): -1782.7518139821
Atomization enthalpy at 298.15 K (kcal/mol): -1792.23472999
Atomization free energy at 298.15 K (kcal/mol): -1658.310504192