Molecule SMILES: Cn1ccc(c1CO)O
Rotational constants A, B, C (GHz): 2.08421, 1.68649, 0.99365
Dipole moment mu (Debye): 1.9929
Isotropic polarizability alpha (Bohr^3): 76.68
HOMO energy (Hartree): -0.188
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1180.5032
Zero-point vibrational energy (Hartree): 0.147526
Internal energy at 0 K (Hartree): -439.109116
Internal energy at 298.15 K (Hartree): -439.099727
Enthalpy at 298.15 K (Hartree): -439.098782
Free energy at 298.15 K (Hartree): -439.143157
Heat capacity at 298.15 K (cal/mol K): 34.292
Atomization energy at 0 K (kcal/mol): -1765.187837072
Atomization energy at 298.15 K (kcal/mol): -1775.293869517
Atomization enthalpy at 298.15 K (kcal/mol): -1785.369154021
Atomization free energy at 298.15 K (kcal/mol): -1643.415323059