Molecule SMILES: CC1=CC(=N)NN=C1C
Rotational constants A, B, C (GHz): 2.98383, 1.38694, 0.95804
Dipole moment mu (Debye): 2.6971
Isotropic polarizability alpha (Bohr^3): 86.07
HOMO energy (Hartree): -0.2025
LUMO energy (Hartree): -0.0429
HOMO-LUMO gap (Hartree): 0.1596
Electronic spatial extent r2 (Bohr^2): 1218.9281
Zero-point vibrational energy (Hartree): 0.148735
Internal energy at 0 K (Hartree): -398.158735
Internal energy at 298.15 K (Hartree): -398.15021
Enthalpy at 298.15 K (Hartree): -398.149266
Free energy at 298.15 K (Hartree): -398.191585
Heat capacity at 298.15 K (cal/mol K): 32.584
Atomization energy at 0 K (kcal/mol): -1772.124949067
Atomization energy at 298.15 K (kcal/mol): -1782.773149288
Atomization enthalpy at 298.15 K (kcal/mol): -1792.849061301
Atomization free energy at 298.15 K (kcal/mol): -1649.500905341