Molecule SMILES: CCn1c(ncn1)NC
Rotational constants A, B, C (GHz): 2.30216, 1.47237, 0.96769
Dipole moment mu (Debye): 3.8206
Isotropic polarizability alpha (Bohr^3): 78.4
HOMO energy (Hartree): -0.2115
LUMO energy (Hartree): 0.0304
HOMO-LUMO gap (Hartree): 0.2419
Electronic spatial extent r2 (Bohr^2): 1256.0733
Zero-point vibrational energy (Hartree): 0.161084
Internal energy at 0 K (Hartree): -415.416876
Internal energy at 298.15 K (Hartree): -415.407593
Enthalpy at 298.15 K (Hartree): -415.406649
Free energy at 298.15 K (Hartree): -415.45184
Heat capacity at 298.15 K (cal/mol K): 32.871
Atomization energy at 0 K (kcal/mol): -1785.163958578
Atomization energy at 298.15 K (kcal/mol): -1796.224432212
Atomization enthalpy at 298.15 K (kcal/mol): -1806.89334023
Atomization free energy at 298.15 K (kcal/mol): -1656.872881073