Molecule SMILES: Cn1c(ccc1O)C=O
Rotational constants A, B, C (GHz): 3.3735, 1.25507, 0.92006
Dipole moment mu (Debye): 5.3353
Isotropic polarizability alpha (Bohr^3): 78.79
HOMO energy (Hartree): -0.2044
LUMO energy (Hartree): -0.0326
HOMO-LUMO gap (Hartree): 0.1718
Electronic spatial extent r2 (Bohr^2): 1196.2918
Zero-point vibrational energy (Hartree): 0.124109
Internal energy at 0 K (Hartree): -437.934704
Internal energy at 298.15 K (Hartree): -437.926016
Enthalpy at 298.15 K (Hartree): -437.925072
Free energy at 298.15 K (Hartree): -437.968165
Heat capacity at 298.15 K (cal/mol K): 31.323
Atomization energy at 0 K (kcal/mol): -1656.0853572781
Atomization energy at 298.15 K (kcal/mol): -1664.854168044
Atomization enthalpy at 298.15 K (kcal/mol): -1673.744088047
Atomization free energy at 298.15 K (kcal/mol): -1547.319849817