Molecule SMILES: CC(C)N1N=NNC1=N
Rotational constants A, B, C (GHz): 2.6455, 1.37719, 1.12995
Dipole moment mu (Debye): 0.9086
Isotropic polarizability alpha (Bohr^3): 75.23
HOMO energy (Hartree): -0.2129
LUMO energy (Hartree): -0.0135
HOMO-LUMO gap (Hartree): 0.1994
Electronic spatial extent r2 (Bohr^2): 1150.9266
Zero-point vibrational energy (Hartree): 0.147625
Internal energy at 0 K (Hartree): -431.428423
Internal energy at 298.15 K (Hartree): -431.419286
Enthalpy at 298.15 K (Hartree): -431.418342
Free energy at 298.15 K (Hartree): -431.463124
Heat capacity at 298.15 K (cal/mol K): 33.153
Atomization energy at 0 K (kcal/mol): -1643.805633657
Atomization energy at 298.15 K (kcal/mol): -1654.068543352
Atomization enthalpy at 298.15 K (kcal/mol): -1664.144455365
Atomization free energy at 298.15 K (kcal/mol): -1521.726895252