Molecule SMILES: Cn1cc(cc1O)C=O
Rotational constants A, B, C (GHz): 3.84754, 1.06607, 0.83917
Dipole moment mu (Debye): 5.1063
Isotropic polarizability alpha (Bohr^3): 77.37
HOMO energy (Hartree): -0.2043
LUMO energy (Hartree): -0.0222
HOMO-LUMO gap (Hartree): 0.1821
Electronic spatial extent r2 (Bohr^2): 1303.3624
Zero-point vibrational energy (Hartree): 0.123795
Internal energy at 0 K (Hartree): -437.93477
Internal energy at 298.15 K (Hartree): -437.925875
Enthalpy at 298.15 K (Hartree): -437.924931
Free energy at 298.15 K (Hartree): -437.969223
Heat capacity at 298.15 K (cal/mol K): 31.563
Atomization energy at 0 K (kcal/mol): -1656.1267728721
Atomization energy at 298.15 K (kcal/mol): -1664.7656892751
Atomization enthalpy at 298.15 K (kcal/mol): -1673.655609278
Atomization free energy at 298.15 K (kcal/mol): -1547.983754339