Molecule SMILES: OCC(=O)C1CC=CC1
Rotational constants A, B, C (GHz): 4.19303, 0.91422, 0.84108
Dipole moment mu (Debye): 2.9384
Isotropic polarizability alpha (Bohr^3): 77.12
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 1396.73
Zero-point vibrational energy (Hartree): 0.159006
Internal energy at 0 K (Hartree): -423.053521
Internal energy at 298.15 K (Hartree): -423.044633
Enthalpy at 298.15 K (Hartree): -423.043689
Free energy at 298.15 K (Hartree): -423.088666
Heat capacity at 298.15 K (cal/mol K): 32.39
Atomization energy at 0 K (kcal/mol): -1878.905645561
Atomization energy at 298.15 K (kcal/mol): -1890.215240268
Atomization enthalpy at 298.15 K (kcal/mol): -1900.884148286
Atomization free energy at 298.15 K (kcal/mol): -1751.448527517