Molecule SMILES: CCn1cc(cn1)N
Rotational constants A, B, C (GHz): 5.47514, 1.28065, 1.13841
Dipole moment mu (Debye): 2.4216
Isotropic polarizability alpha (Bohr^3): 72.15
HOMO energy (Hartree): -0.19
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1080.5778
Zero-point vibrational energy (Hartree): 0.143919
Internal energy at 0 K (Hartree): -360.060761
Internal energy at 298.15 K (Hartree): -360.052603
Enthalpy at 298.15 K (Hartree): -360.051658
Free energy at 298.15 K (Hartree): -360.093923
Heat capacity at 298.15 K (cal/mol K): 29.56
Atomization energy at 0 K (kcal/mol): -1614.493433249
Atomization energy at 298.15 K (kcal/mol): -1624.48274902
Atomization enthalpy at 298.15 K (kcal/mol): -1633.965665028
Atomization free energy at 298.15 K (kcal/mol): -1501.192290736