Molecule SMILES: Cn1cc([nH]c1=O)O
Rotational constants A, B, C (GHz): 4.05635, 1.74443, 1.23357
Dipole moment mu (Debye): 3.2718
Isotropic polarizability alpha (Bohr^3): 60.3
HOMO energy (Hartree): -0.1871
LUMO energy (Hartree): 0.0417
HOMO-LUMO gap (Hartree): 0.2288
Electronic spatial extent r2 (Bohr^2): 918.9674
Zero-point vibrational energy (Hartree): 0.107145
Internal energy at 0 K (Hartree): -415.908305
Internal energy at 298.15 K (Hartree): -415.900352
Enthalpy at 298.15 K (Hartree): -415.899408
Free energy at 298.15 K (Hartree): -415.940519
Heat capacity at 298.15 K (cal/mol K): 28.361
Atomization energy at 0 K (kcal/mol): -1394.763626791
Atomization energy at 298.15 K (kcal/mol): -1402.215296166
Atomization enthalpy at 298.15 K (kcal/mol): -1409.919851668
Atomization free energy at 298.15 K (kcal/mol): -1300.720107979