Molecule SMILES: CCC(C)C1=NNN=N1
Rotational constants A, B, C (GHz): 3.80507, 0.94364, 0.91162
Dipole moment mu (Debye): 1.8892
Isotropic polarizability alpha (Bohr^3): 76.82
HOMO energy (Hartree): -0.2833
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.2599
Electronic spatial extent r2 (Bohr^2): 1373.4026
Zero-point vibrational energy (Hartree): 0.160236
Internal energy at 0 K (Hartree): -415.388174
Internal energy at 298.15 K (Hartree): -415.379121
Enthalpy at 298.15 K (Hartree): -415.378177
Free energy at 298.15 K (Hartree): -415.423098
Heat capacity at 298.15 K (cal/mol K): 32.349
Atomization energy at 0 K (kcal/mol): -1767.15319526
Atomization energy at 298.15 K (kcal/mol): -1778.357995964
Atomization enthalpy at 298.15 K (kcal/mol): -1789.026903982
Atomization free energy at 298.15 K (kcal/mol): -1638.8370173951