Molecule SMILES: Cn1cc(ccc1=O)O
Rotational constants A, B, C (GHz): 3.21285, 1.36769, 0.96504
Dipole moment mu (Debye): 3.5086
Isotropic polarizability alpha (Bohr^3): 76.83
HOMO energy (Hartree): -0.1945
LUMO energy (Hartree): -0.0379
HOMO-LUMO gap (Hartree): 0.1566
Electronic spatial extent r2 (Bohr^2): 1157.2268
Zero-point vibrational energy (Hartree): 0.124817
Internal energy at 0 K (Hartree): -437.950031
Internal energy at 298.15 K (Hartree): -437.941648
Enthalpy at 298.15 K (Hartree): -437.940704
Free energy at 298.15 K (Hartree): -437.983197
Heat capacity at 298.15 K (cal/mol K): 30.872
Atomization energy at 0 K (kcal/mol): -1665.7031877211
Atomization energy at 298.15 K (kcal/mol): -1674.663388732
Atomization enthalpy at 298.15 K (kcal/mol): -1683.553308735
Atomization free energy at 298.15 K (kcal/mol): -1556.752565105