Molecule SMILES: CCn1ccc(n1)N
Rotational constants A, B, C (GHz): 4.67195, 1.41375, 1.17147
Dipole moment mu (Debye): 1.6093
Isotropic polarizability alpha (Bohr^3): 72.3
HOMO energy (Hartree): -0.1945
LUMO energy (Hartree): 0.0359
HOMO-LUMO gap (Hartree): 0.2304
Electronic spatial extent r2 (Bohr^2): 1047.3562
Zero-point vibrational energy (Hartree): 0.144165
Internal energy at 0 K (Hartree): -360.069523
Internal energy at 298.15 K (Hartree): -360.061576
Enthalpy at 298.15 K (Hartree): -360.060632
Free energy at 298.15 K (Hartree): -360.102195
Heat capacity at 298.15 K (cal/mol K): 29.408
Atomization energy at 0 K (kcal/mol): -1619.991667107
Atomization energy at 298.15 K (kcal/mol): -1630.113387277
Atomization enthalpy at 298.15 K (kcal/mol): -1639.596930794
Atomization free energy at 298.15 K (kcal/mol): -1506.383045184