Molecule SMILES: CCNc1c(nco1)N
Rotational constants A, B, C (GHz): 3.25804, 1.04735, 0.81627
Dipole moment mu (Debye): 1.6991
Isotropic polarizability alpha (Bohr^3): 76.97
HOMO energy (Hartree): -0.19
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 1407.8687
Zero-point vibrational energy (Hartree): 0.148875
Internal energy at 0 K (Hartree): -435.288932
Internal energy at 298.15 K (Hartree): -435.2798
Enthalpy at 298.15 K (Hartree): -435.278856
Free energy at 298.15 K (Hartree): -435.323582
Heat capacity at 298.15 K (cal/mol K): 32.835
Atomization energy at 0 K (kcal/mol): -1717.148885577
Atomization energy at 298.15 K (kcal/mol): -1727.4155603261
Atomization enthalpy at 298.15 K (kcal/mol): -1737.491472339
Atomization free energy at 298.15 K (kcal/mol): -1595.398334379