Molecule SMILES: Cn1cc(c(=O)nn1)O
Rotational constants A, B, C (GHz): 3.36699, 1.43544, 1.01286
Dipole moment mu (Debye): 6.0773
Isotropic polarizability alpha (Bohr^3): 70.97
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): -0.0593
HOMO-LUMO gap (Hartree): 0.1769
Electronic spatial extent r2 (Bohr^2): 1093.54
Zero-point vibrational energy (Hartree): 0.101499
Internal energy at 0 K (Hartree): -470.002954
Internal energy at 298.15 K (Hartree): -469.995375
Enthalpy at 298.15 K (Hartree): -469.994431
Free energy at 298.15 K (Hartree): -470.035195
Heat capacity at 298.15 K (cal/mol K): 27.992
Atomization energy at 0 K (kcal/mol): -1401.70450384
Atomization energy at 298.15 K (kcal/mol): -1409.390861581
Atomization enthalpy at 298.15 K (kcal/mol): -1417.0947895741
Atomization free energy at 298.15 K (kcal/mol): -1304.928183333