Molecule SMILES: CC1=CC(=N)NN=C1
Rotational constants A, B, C (GHz): 3.83975, 1.86477, 1.265
Dipole moment mu (Debye): 2.2297
Isotropic polarizability alpha (Bohr^3): 73.52
HOMO energy (Hartree): -0.2085
LUMO energy (Hartree): -0.0474
HOMO-LUMO gap (Hartree): 0.1611
Electronic spatial extent r2 (Bohr^2): 926.9466
Zero-point vibrational energy (Hartree): 0.121006
Internal energy at 0 K (Hartree): -358.863306
Internal energy at 298.15 K (Hartree): -358.856231
Enthalpy at 298.15 K (Hartree): -358.855286
Free energy at 298.15 K (Hartree): -358.894547
Heat capacity at 298.15 K (cal/mol K): 26.701
Atomization energy at 0 K (kcal/mol): -1490.931263568
Atomization energy at 298.15 K (kcal/mol): -1499.823066098
Atomization enthalpy at 298.15 K (kcal/mol): -1508.119990096
Atomization free energy at 298.15 K (kcal/mol): -1389.795638038