Molecule SMILES: CCNc1cnon1
Rotational constants A, B, C (GHz): 7.42839, 1.09478, 0.97197
Dipole moment mu (Debye): 4.8993
Isotropic polarizability alpha (Bohr^3): 64.17
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): -0.0313
HOMO-LUMO gap (Hartree): 0.2034
Electronic spatial extent r2 (Bohr^2): 1160.8
Zero-point vibrational energy (Hartree): 0.119346
Internal energy at 0 K (Hartree): -395.937485
Internal energy at 298.15 K (Hartree): -395.929905
Enthalpy at 298.15 K (Hartree): -395.928961
Free energy at 298.15 K (Hartree): -395.970331
Heat capacity at 298.15 K (cal/mol K): 26.749
Atomization energy at 0 K (kcal/mol): -1400.803400916
Atomization energy at 298.15 K (kcal/mol): -1409.377683892
Atomization enthalpy at 298.15 K (kcal/mol): -1417.675235399
Atomization free energy at 298.15 K (kcal/mol): -1300.418903659