Molecule SMILES: Cn1ccc(c1)O
Rotational constants A, B, C (GHz): 6.96625, 2.03651, 1.59188
Dipole moment mu (Debye): 1.7744
Isotropic polarizability alpha (Bohr^3): 60.31
HOMO energy (Hartree): -0.1841
LUMO energy (Hartree): 0.0475
HOMO-LUMO gap (Hartree): 0.2317
Electronic spatial extent r2 (Bohr^2): 750.6495
Zero-point vibrational energy (Hartree): 0.114013
Internal energy at 0 K (Hartree): -324.602433
Internal energy at 298.15 K (Hartree): -324.595443
Enthalpy at 298.15 K (Hartree): -324.594499
Free energy at 298.15 K (Hartree): -324.633577
Heat capacity at 298.15 K (cal/mol K): 25.235
Atomization energy at 0 K (kcal/mol): -1391.954268998
Atomization energy at 298.15 K (kcal/mol): -1400.010857049
Atomization enthalpy at 298.15 K (kcal/mol): -1407.71604006
Atomization free energy at 298.15 K (kcal/mol): -1300.245083666