Molecule SMILES: c1ccc2c(c1)CCN2
Rotational constants A, B, C (GHz): 3.63928, 1.53273, 1.1013
Dipole moment mu (Debye): 1.5511
Isotropic polarizability alpha (Bohr^3): 87.11
HOMO energy (Hartree): -0.1891
LUMO energy (Hartree): 0.008
HOMO-LUMO gap (Hartree): 0.1972
Electronic spatial extent r2 (Bohr^2): 1081.6319
Zero-point vibrational energy (Hartree): 0.152683
Internal energy at 0 K (Hartree): -364.893263
Internal energy at 298.15 K (Hartree): -364.886505
Enthalpy at 298.15 K (Hartree): -364.88556
Free energy at 298.15 K (Hartree): -364.924165
Heat capacity at 298.15 K (cal/mol K): 27.895
Atomization energy at 0 K (kcal/mol): -1903.0898424211
Atomization energy at 298.15 K (kcal/mol): -1914.8481060631
Atomization enthalpy at 298.15 K (kcal/mol): -1924.923390567
Atomization free energy at 298.15 K (kcal/mol): -1779.8596250011