Molecule SMILES: CCn1cccc1OC
Rotational constants A, B, C (GHz): 2.01987, 1.66604, 0.98731
Dipole moment mu (Debye): 1.4296
Isotropic polarizability alpha (Bohr^3): 82.78
HOMO energy (Hartree): -0.1775
LUMO energy (Hartree): 0.061
HOMO-LUMO gap (Hartree): 0.2384
Electronic spatial extent r2 (Bohr^2): 1249.0796
Zero-point vibrational energy (Hartree): 0.171057
Internal energy at 0 K (Hartree): -403.176436
Internal energy at 298.15 K (Hartree): -403.167035
Enthalpy at 298.15 K (Hartree): -403.166091
Free energy at 298.15 K (Hartree): -403.211336
Heat capacity at 298.15 K (cal/mol K): 34.32
Atomization energy at 0 K (kcal/mol): -1943.7649758011
Atomization energy at 298.15 K (kcal/mol): -1955.6412111351
Atomization enthalpy at 298.15 K (kcal/mol): -1966.903115158
Atomization free energy at 298.15 K (kcal/mol): -1809.4165539191