Molecule SMILES: Cn1ccc2c1CCO2
Rotational constants A, B, C (GHz): 3.15117, 1.57475, 1.07421
Dipole moment mu (Debye): 3.0641
Isotropic polarizability alpha (Bohr^3): 79.6
HOMO energy (Hartree): -0.1736
LUMO energy (Hartree): 0.0423
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 1106.4656
Zero-point vibrational energy (Hartree): 0.149814
Internal energy at 0 K (Hartree): -401.969705
Internal energy at 298.15 K (Hartree): -401.96167
Enthalpy at 298.15 K (Hartree): -401.960726
Free energy at 298.15 K (Hartree): -402.002796
Heat capacity at 298.15 K (cal/mol K): 29.809
Atomization energy at 0 K (kcal/mol): -1814.382032636
Atomization energy at 298.15 K (kcal/mol): -1825.3383397761
Atomization enthalpy at 298.15 K (kcal/mol): -1835.414251789
Atomization free energy at 298.15 K (kcal/mol): -1692.269408745