Molecule SMILES: Cn1c(cc(=O)cn1)O
Rotational constants A, B, C (GHz): 3.26819, 1.4076, 0.98998
Dipole moment mu (Debye): 5.4078
Isotropic polarizability alpha (Bohr^3): 73.37
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): -0.0338
HOMO-LUMO gap (Hartree): 0.1884
Electronic spatial extent r2 (Bohr^2): 1120.3147
Zero-point vibrational energy (Hartree): 0.113341
Internal energy at 0 K (Hartree): -453.973948
Internal energy at 298.15 K (Hartree): -453.965972
Enthalpy at 298.15 K (Hartree): -453.965028
Free energy at 298.15 K (Hartree): -454.006586
Heat capacity at 298.15 K (cal/mol K): 29.573
Atomization energy at 0 K (kcal/mol): -1532.10714913
Atomization energy at 298.15 K (kcal/mol): -1540.433566051
Atomization enthalpy at 298.15 K (kcal/mol): -1548.730490049
Atomization free energy at 298.15 K (kcal/mol): -1429.202575729