Molecule SMILES: Cn1ccc(n1)OC
Rotational constants A, B, C (GHz): 4.67485, 1.53255, 1.1712
Dipole moment mu (Debye): 1.9955
Isotropic polarizability alpha (Bohr^3): 68.54
HOMO energy (Hartree): -0.2084
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.2394
Electronic spatial extent r2 (Bohr^2): 1010.7672
Zero-point vibrational energy (Hartree): 0.131276
Internal energy at 0 K (Hartree): -379.935454
Internal energy at 298.15 K (Hartree): -379.927467
Enthalpy at 298.15 K (Hartree): -379.926523
Free energy at 298.15 K (Hartree): -379.968443
Heat capacity at 298.15 K (cal/mol K): 28.002
Atomization energy at 0 K (kcal/mol): -1548.133101481
Atomization energy at 298.15 K (kcal/mol): -1557.341168547
Atomization enthalpy at 298.15 K (kcal/mol): -1566.231716059
Atomization free energy at 298.15 K (kcal/mol): -1441.460964044