Molecule SMILES: CCn1ccc(c1)OC
Rotational constants A, B, C (GHz): 4.74063, 0.86779, 0.7864
Dipole moment mu (Debye): 1.6001
Isotropic polarizability alpha (Bohr^3): 84.27
HOMO energy (Hartree): -0.1803
LUMO energy (Hartree): 0.047
HOMO-LUMO gap (Hartree): 0.2273
Electronic spatial extent r2 (Bohr^2): 1521.7725
Zero-point vibrational energy (Hartree): 0.170755
Internal energy at 0 K (Hartree): -403.171705
Internal energy at 298.15 K (Hartree): -403.16223
Enthalpy at 298.15 K (Hartree): -403.161285
Free energy at 298.15 K (Hartree): -403.20691
Heat capacity at 298.15 K (cal/mol K): 34.448
Atomization energy at 0 K (kcal/mol): -1940.796230722
Atomization energy at 298.15 K (kcal/mol): -1952.6260303901
Atomization enthalpy at 298.15 K (kcal/mol): -1963.887306904
Atomization free energy at 298.15 K (kcal/mol): -1806.639199085