Molecule SMILES: Cn1ccc(=O)c(c1)O
Rotational constants A, B, C (GHz): 3.29161, 1.36809, 0.97235
Dipole moment mu (Debye): 6.1242
Isotropic polarizability alpha (Bohr^3): 78.08
HOMO energy (Hartree): -0.2035
LUMO energy (Hartree): -0.0185
HOMO-LUMO gap (Hartree): 0.1851
Electronic spatial extent r2 (Bohr^2): 1159.1687
Zero-point vibrational energy (Hartree): 0.126079
Internal energy at 0 K (Hartree): -437.950461
Internal energy at 298.15 K (Hartree): -437.942564
Enthalpy at 298.15 K (Hartree): -437.94162
Free energy at 298.15 K (Hartree): -437.983501
Heat capacity at 298.15 K (cal/mol K): 29.547
Atomization energy at 0 K (kcal/mol): -1665.9730165911
Atomization energy at 298.15 K (kcal/mol): -1675.238186976
Atomization enthalpy at 298.15 K (kcal/mol): -1684.128106979
Atomization free energy at 298.15 K (kcal/mol): -1556.943327841