Molecule SMILES: CCNc1ncno1
Rotational constants A, B, C (GHz): 7.4506, 1.16163, 1.02481
Dipole moment mu (Debye): 3.6071
Isotropic polarizability alpha (Bohr^3): 64.46
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0087
HOMO-LUMO gap (Hartree): 0.2404
Electronic spatial extent r2 (Bohr^2): 1118.6325
Zero-point vibrational energy (Hartree): 0.120113
Internal energy at 0 K (Hartree): -395.988259
Internal energy at 298.15 K (Hartree): -395.98068
Enthalpy at 298.15 K (Hartree): -395.979736
Free energy at 298.15 K (Hartree): -396.020991
Heat capacity at 298.15 K (cal/mol K): 26.616
Atomization energy at 0 K (kcal/mol): -1432.664542882
Atomization energy at 298.15 K (kcal/mol): -1441.239453367
Atomization enthalpy at 298.15 K (kcal/mol): -1449.537004874
Atomization free energy at 298.15 K (kcal/mol): -1332.208509599