Molecule SMILES: Cn1ccc(n1)O
Rotational constants A, B, C (GHz): 6.76738, 2.20545, 1.68098
Dipole moment mu (Debye): 2.3359
Isotropic polarizability alpha (Bohr^3): 56.45
HOMO energy (Hartree): -0.2132
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.2412
Electronic spatial extent r2 (Bohr^2): 708.1475
Zero-point vibrational energy (Hartree): 0.103371
Internal energy at 0 K (Hartree): -340.657975
Internal energy at 298.15 K (Hartree): -340.651529
Enthalpy at 298.15 K (Hartree): -340.650585
Free energy at 298.15 K (Hartree): -340.688556
Heat capacity at 298.15 K (cal/mol K): 23.232
Atomization energy at 0 K (kcal/mol): -1278.2032025321
Atomization energy at 298.15 K (kcal/mol): -1285.711975226
Atomization enthalpy at 298.15 K (kcal/mol): -1292.824162232
Atomization free energy at 298.15 K (kcal/mol): -1192.5181036