Molecule SMILES: Cn1cc(c(=O)cn1)O
Rotational constants A, B, C (GHz): 3.35097, 1.39136, 0.98931
Dipole moment mu (Debye): 4.7089
Isotropic polarizability alpha (Bohr^3): 75.25
HOMO energy (Hartree): -0.2165
LUMO energy (Hartree): -0.0416
HOMO-LUMO gap (Hartree): 0.1749
Electronic spatial extent r2 (Bohr^2): 1128.1381
Zero-point vibrational energy (Hartree): 0.113969
Internal energy at 0 K (Hartree): -453.978518
Internal energy at 298.15 K (Hartree): -453.970731
Enthalpy at 298.15 K (Hartree): -453.969787
Free energy at 298.15 K (Hartree): -454.011524
Heat capacity at 298.15 K (cal/mol K): 28.662
Atomization energy at 0 K (kcal/mol): -1534.9748652601
Atomization energy at 298.15 K (kcal/mol): -1543.419881382
Atomization enthalpy at 298.15 K (kcal/mol): -1551.71680538
Atomization free energy at 298.15 K (kcal/mol): -1432.301215171