Molecule SMILES: Cc1ccc(o1)CC=O
Rotational constants A, B, C (GHz): 4.1624, 0.88077, 0.79006
Dipole moment mu (Debye): 2.9088
Isotropic polarizability alpha (Bohr^3): 78.58
HOMO energy (Hartree): -0.2136
LUMO energy (Hartree): -0.0254
HOMO-LUMO gap (Hartree): 0.1882
Electronic spatial extent r2 (Bohr^2): 1446.8165
Zero-point vibrational energy (Hartree): 0.134341
Internal energy at 0 K (Hartree): -421.875916
Internal energy at 298.15 K (Hartree): -421.866996
Enthalpy at 298.15 K (Hartree): -421.866051
Free energy at 298.15 K (Hartree): -421.911161
Heat capacity at 298.15 K (cal/mol K): 31.34
Atomization energy at 0 K (kcal/mol): -1767.7995295301
Atomization energy at 298.15 K (kcal/mol): -1777.3119384611
Atomization enthalpy at 298.15 K (kcal/mol): -1786.7942269601
Atomization free energy at 298.15 K (kcal/mol): -1653.7761241581