Molecule SMILES: C1C2C1C1NC1C1NC21
Rotational constants A, B, C (GHz): 2.30708, 2.30707, 1.48338
Dipole moment mu (Debye): 2.3836
Isotropic polarizability alpha (Bohr^3): 77.49
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0581
HOMO-LUMO gap (Hartree): 0.2854
Electronic spatial extent r2 (Bohr^2): 932.4964
Zero-point vibrational energy (Hartree): 0.163697
Internal energy at 0 K (Hartree): -382.008781
Internal energy at 298.15 K (Hartree): -382.002196
Enthalpy at 298.15 K (Hartree): -382.001252
Free energy at 298.15 K (Hartree): -382.039346
Heat capacity at 298.15 K (cal/mol K): 28.37
Atomization energy at 0 K (kcal/mol): -1826.631635825
Atomization energy at 298.15 K (kcal/mol): -1839.3863837591
Atomization enthalpy at 298.15 K (kcal/mol): -1850.055291777
Atomization free energy at 298.15 K (kcal/mol): -1696.1963600671