Molecule SMILES: Cc1cc([nH]c1)OC
Rotational constants A, B, C (GHz): 4.94097, 1.36282, 1.0827
Dipole moment mu (Debye): 1.0938
Isotropic polarizability alpha (Bohr^3): 72.07
HOMO energy (Hartree): -0.177
LUMO energy (Hartree): 0.0662
HOMO-LUMO gap (Hartree): 0.2432
Electronic spatial extent r2 (Bohr^2): 1093.7528
Zero-point vibrational energy (Hartree): 0.142311
Internal energy at 0 K (Hartree): -363.893083
Internal energy at 298.15 K (Hartree): -363.884756
Enthalpy at 298.15 K (Hartree): -363.883812
Free energy at 298.15 K (Hartree): -363.925771
Heat capacity at 298.15 K (cal/mol K): 30.315
Atomization energy at 0 K (kcal/mol): -1670.149088986
Atomization energy at 298.15 K (kcal/mol): -1680.032983245
Atomization enthalpy at 298.15 K (kcal/mol): -1689.516526762
Atomization free energy at 298.15 K (kcal/mol): -1556.910697373