Molecule SMILES: Cc1c2ccoc2on1
Rotational constants A, B, C (GHz): 3.57961, 1.60331, 1.11501
Dipole moment mu (Debye): 3.5529
Isotropic polarizability alpha (Bohr^3): 68.73
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): -0.0071
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 1015.8099
Zero-point vibrational energy (Hartree): 0.102336
Internal energy at 0 K (Hartree): -436.683874
Internal energy at 298.15 K (Hartree): -436.677053
Enthalpy at 298.15 K (Hartree): -436.676109
Free energy at 298.15 K (Hartree): -436.715107
Heat capacity at 298.15 K (cal/mol K): 26.155
Atomization energy at 0 K (kcal/mol): -1499.029894722
Atomization energy at 298.15 K (kcal/mol): -1507.193159303
Atomization enthalpy at 298.15 K (kcal/mol): -1514.897087296
Atomization free energy at 298.15 K (kcal/mol): -1402.237258981