Molecule SMILES: CCc1cc(=O)cco1
Rotational constants A, B, C (GHz): 3.42157, 1.14161, 0.90978
Dipole moment mu (Debye): 4.4125
Isotropic polarizability alpha (Bohr^3): 78.64
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): -0.0319
HOMO-LUMO gap (Hartree): 0.1985
Electronic spatial extent r2 (Bohr^2): 1278.3166
Zero-point vibrational energy (Hartree): 0.136701
Internal energy at 0 K (Hartree): -421.884362
Internal energy at 298.15 K (Hartree): -421.876206
Enthalpy at 298.15 K (Hartree): -421.875262
Free energy at 298.15 K (Hartree): -421.917612
Heat capacity at 298.15 K (cal/mol K): 30.312
Atomization energy at 0 K (kcal/mol): -1773.0994705441
Atomization energy at 298.15 K (kcal/mol): -1783.0912963511
Atomization enthalpy at 298.15 K (kcal/mol): -1792.5742123591
Atomization free energy at 298.15 K (kcal/mol): -1657.8241847171