Molecule SMILES: CC(=O)Oc1ccco1
Rotational constants A, B, C (GHz): 4.83947, 1.01606, 0.97641
Dipole moment mu (Debye): 1.5877
Isotropic polarizability alpha (Bohr^3): 68.21
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): -0.0014
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 1233.0387
Zero-point vibrational energy (Hartree): 0.11147
Internal energy at 0 K (Hartree): -457.820421
Internal energy at 298.15 K (Hartree): -457.812173
Enthalpy at 298.15 K (Hartree): -457.811229
Free energy at 298.15 K (Hartree): -457.854652
Heat capacity at 298.15 K (cal/mol K): 29.112
Atomization energy at 0 K (kcal/mol): -1596.6426847261
Atomization energy at 298.15 K (kcal/mol): -1604.799046708
Atomization enthalpy at 298.15 K (kcal/mol): -1613.095970706
Atomization free energy at 298.15 K (kcal/mol): -1495.097923328