Molecule SMILES: c1ccc2c(c1)nco2
Rotational constants A, B, C (GHz): 3.98309, 1.70602, 1.19443
Dipole moment mu (Debye): 1.2945
Isotropic polarizability alpha (Bohr^3): 75.96
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): -0.0275
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 947.3893
Zero-point vibrational energy (Hartree): 0.105723
Internal energy at 0 K (Hartree): -399.644019
Internal energy at 298.15 K (Hartree): -399.638263
Enthalpy at 298.15 K (Hartree): -399.637319
Free energy at 298.15 K (Hartree): -399.674024
Heat capacity at 298.15 K (cal/mol K): 23.532
Atomization energy at 0 K (kcal/mol): -1610.69637629
Atomization energy at 298.15 K (kcal/mol): -1619.5285654651
Atomization enthalpy at 298.15 K (kcal/mol): -1627.232493458
Atomization free energy at 298.15 K (kcal/mol): -1513.389183169