Molecule SMILES: CCn1cc(c(n1)N)C
Rotational constants A, B, C (GHz): 3.17538, 1.10179, 0.88092
Dipole moment mu (Debye): 1.5792
Isotropic polarizability alpha (Bohr^3): 84.68
HOMO energy (Hartree): -0.1908
LUMO energy (Hartree): 0.0392
HOMO-LUMO gap (Hartree): 0.23
Electronic spatial extent r2 (Bohr^2): 1386.4974
Zero-point vibrational energy (Hartree): 0.171615
Internal energy at 0 K (Hartree): -399.363219
Internal energy at 298.15 K (Hartree): -399.353437
Enthalpy at 298.15 K (Hartree): -399.352492
Free energy at 298.15 K (Hartree): -399.398502
Heat capacity at 298.15 K (cal/mol K): 35.42
Atomization energy at 0 K (kcal/mol): -1900.0978795091
Atomization energy at 298.15 K (kcal/mol): -1911.734406405
Atomization enthalpy at 298.15 K (kcal/mol): -1922.995682919
Atomization free energy at 298.15 K (kcal/mol): -1765.629603408