Molecule SMILES: Cc1cc(oc(=O)c1)C
Rotational constants A, B, C (GHz): 2.01694, 1.72687, 0.94116
Dipole moment mu (Debye): 4.9189
Isotropic polarizability alpha (Bohr^3): 81.15
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): -0.0459
HOMO-LUMO gap (Hartree): 0.1802
Electronic spatial extent r2 (Bohr^2): 1226.5089
Zero-point vibrational energy (Hartree): 0.135209
Internal energy at 0 K (Hartree): -421.909278
Internal energy at 298.15 K (Hartree): -421.900736
Enthalpy at 298.15 K (Hartree): -421.899791
Free energy at 298.15 K (Hartree): -421.942457
Heat capacity at 298.15 K (cal/mol K): 31.634
Atomization energy at 0 K (kcal/mol): -1788.7344847881
Atomization energy at 298.15 K (kcal/mol): -1798.4840921211
Atomization enthalpy at 298.15 K (kcal/mol): -1807.96638062
Atomization free energy at 298.15 K (kcal/mol): -1673.4146458221