Molecule SMILES: CCN(C)c1[nH]ncn1
Rotational constants A, B, C (GHz): 3.0935, 1.25583, 0.97721
Dipole moment mu (Debye): 4.1536
Isotropic polarizability alpha (Bohr^3): 78.07
HOMO energy (Hartree): -0.2033
LUMO energy (Hartree): 0.0382
HOMO-LUMO gap (Hartree): 0.2415
Electronic spatial extent r2 (Bohr^2): 1238.9855
Zero-point vibrational energy (Hartree): 0.160842
Internal energy at 0 K (Hartree): -415.41045
Internal energy at 298.15 K (Hartree): -415.401181
Enthalpy at 298.15 K (Hartree): -415.400237
Free energy at 298.15 K (Hartree): -415.445127
Heat capacity at 298.15 K (cal/mol K): 32.921
Atomization energy at 0 K (kcal/mol): -1781.131585744
Atomization energy at 298.15 K (kcal/mol): -1792.200844504
Atomization enthalpy at 298.15 K (kcal/mol): -1802.869752522
Atomization free energy at 298.15 K (kcal/mol): -1652.660413156