Molecule SMILES: CCNCc1ncno1
Rotational constants A, B, C (GHz): 6.00362, 0.71916, 0.65792
Dipole moment mu (Debye): 2.2415
Isotropic polarizability alpha (Bohr^3): 74.65
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.2103
Electronic spatial extent r2 (Bohr^2): 1688.6078
Zero-point vibrational energy (Hartree): 0.148319
Internal energy at 0 K (Hartree): -435.259566
Internal energy at 298.15 K (Hartree): -435.250731
Enthalpy at 298.15 K (Hartree): -435.249786
Free energy at 298.15 K (Hartree): -435.29467
Heat capacity at 298.15 K (cal/mol K): 30.838
Atomization energy at 0 K (kcal/mol): -1698.721456283
Atomization energy at 298.15 K (kcal/mol): -1709.174501205
Atomization enthalpy at 298.15 K (kcal/mol): -1719.249785709
Atomization free energy at 298.15 K (kcal/mol): -1577.255794171