Molecule SMILES: CCn1ccc(c1C)N
Rotational constants A, B, C (GHz): 2.85972, 1.25329, 0.9517
Dipole moment mu (Debye): 1.4155
Isotropic polarizability alpha (Bohr^3): 87.38
HOMO energy (Hartree): -0.1751
LUMO energy (Hartree): 0.0498
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 1304.1202
Zero-point vibrational energy (Hartree): 0.182736
Internal energy at 0 K (Hartree): -383.309001
Internal energy at 298.15 K (Hartree): -383.298945
Enthalpy at 298.15 K (Hartree): -383.298
Free energy at 298.15 K (Hartree): -383.344185
Heat capacity at 298.15 K (cal/mol K): 36.726
Atomization energy at 0 K (kcal/mol): -2014.6797678911
Atomization energy at 298.15 K (kcal/mol): -2027.0335375741
Atomization enthalpy at 298.15 K (kcal/mol): -2038.887810093
Atomization free energy at 298.15 K (kcal/mol): -1873.771994432