Molecule SMILES: CCNc1c(n[nH]n1)C
Rotational constants A, B, C (GHz): 3.2294, 1.0346, 0.7967
Dipole moment mu (Debye): 1.5249
Isotropic polarizability alpha (Bohr^3): 79.44
HOMO energy (Hartree): -0.2004
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 1448.1445
Zero-point vibrational energy (Hartree): 0.160273
Internal energy at 0 K (Hartree): -415.40061
Internal energy at 298.15 K (Hartree): -415.391086
Enthalpy at 298.15 K (Hartree): -415.390141
Free energy at 298.15 K (Hartree): -415.435557
Heat capacity at 298.15 K (cal/mol K): 33.898
Atomization energy at 0 K (kcal/mol): -1774.956897184
Atomization energy at 298.15 K (kcal/mol): -1785.866141149
Atomization enthalpy at 298.15 K (kcal/mol): -1796.534421658
Atomization free energy at 298.15 K (kcal/mol): -1646.655152026