Molecule SMILES: CCNc1cnno1
Rotational constants A, B, C (GHz): 7.61783, 1.11483, 0.98989
Dipole moment mu (Debye): 5.4863
Isotropic polarizability alpha (Bohr^3): 66.61
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): -0.0103
HOMO-LUMO gap (Hartree): 0.2094
Electronic spatial extent r2 (Bohr^2): 1145.2703
Zero-point vibrational energy (Hartree): 0.11818
Internal energy at 0 K (Hartree): -395.960915
Internal energy at 298.15 K (Hartree): -395.95292
Enthalpy at 298.15 K (Hartree): -395.951975
Free energy at 298.15 K (Hartree): -395.993986
Heat capacity at 298.15 K (cal/mol K): 28.086
Atomization energy at 0 K (kcal/mol): -1415.505936786
Atomization energy at 298.15 K (kcal/mol): -1423.819803527
Atomization enthalpy at 298.15 K (kcal/mol): -1432.116727525
Atomization free energy at 298.15 K (kcal/mol): -1315.262629054