Molecule SMILES: Cn1ccc(=O)c(n1)O
Rotational constants A, B, C (GHz): 3.12146, 1.45082, 0.99668
Dipole moment mu (Debye): 6.3686
Isotropic polarizability alpha (Bohr^3): 74.75
HOMO energy (Hartree): -0.2148
LUMO energy (Hartree): -0.0308
HOMO-LUMO gap (Hartree): 0.184
Electronic spatial extent r2 (Bohr^2): 1123.0034
Zero-point vibrational energy (Hartree): 0.113751
Internal energy at 0 K (Hartree): -453.976673
Internal energy at 298.15 K (Hartree): -453.96875
Enthalpy at 298.15 K (Hartree): -453.967806
Free energy at 298.15 K (Hartree): -454.009543
Heat capacity at 298.15 K (cal/mol K): 29.277
Atomization energy at 0 K (kcal/mol): -1533.8171111551
Atomization energy at 298.15 K (kcal/mol): -1542.176786053
Atomization enthalpy at 298.15 K (kcal/mol): -1550.473710051
Atomization free energy at 298.15 K (kcal/mol): -1431.058119842