Molecule SMILES: CCn1c(c(nn1)N)C
Rotational constants A, B, C (GHz): 2.96015, 1.27899, 0.97522
Dipole moment mu (Debye): 4.0787
Isotropic polarizability alpha (Bohr^3): 79.37
HOMO energy (Hartree): -0.2047
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.2144
Electronic spatial extent r2 (Bohr^2): 1251.2271
Zero-point vibrational energy (Hartree): 0.159743
Internal energy at 0 K (Hartree): -415.400111
Internal energy at 298.15 K (Hartree): -415.39049
Enthalpy at 298.15 K (Hartree): -415.389546
Free energy at 298.15 K (Hartree): -415.4349
Heat capacity at 298.15 K (cal/mol K): 34.301
Atomization energy at 0 K (kcal/mol): -1774.643770193
Atomization energy at 298.15 K (kcal/mol): -1785.492145785
Atomization enthalpy at 298.15 K (kcal/mol): -1796.161053803
Atomization free energy at 298.15 K (kcal/mol): -1646.2428786131