Molecule SMILES: CCn1ccc(n1)OC
Rotational constants A, B, C (GHz): 3.12802, 1.1133, 0.873
Dipole moment mu (Debye): 1.9682
Isotropic polarizability alpha (Bohr^3): 79.8
HOMO energy (Hartree): -0.2077
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.2396
Electronic spatial extent r2 (Bohr^2): 1364.404
Zero-point vibrational energy (Hartree): 0.159883
Internal energy at 0 K (Hartree): -419.227054
Internal energy at 298.15 K (Hartree): -419.217941
Enthalpy at 298.15 K (Hartree): -419.216997
Free energy at 298.15 K (Hartree): -419.261636
Heat capacity at 298.15 K (cal/mol K): 32.83
Atomization energy at 0 K (kcal/mol): -1826.9240550191
Atomization energy at 298.15 K (kcal/mol): -1838.0918326921
Atomization enthalpy at 298.15 K (kcal/mol): -1848.76074071
Atomization free energy at 298.15 K (kcal/mol): -1698.753459242