Molecule SMILES: CCC(C)C1=CNN=N1
Rotational constants A, B, C (GHz): 3.66229, 0.98642, 0.83383
Dipole moment mu (Debye): 3.9019
Isotropic polarizability alpha (Bohr^3): 80.84
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.003
HOMO-LUMO gap (Hartree): 0.2511
Electronic spatial extent r2 (Bohr^2): 1419.1409
Zero-point vibrational energy (Hartree): 0.171856
Internal energy at 0 K (Hartree): -399.341446
Internal energy at 298.15 K (Hartree): -399.332323
Enthalpy at 298.15 K (Hartree): -399.331379
Free energy at 298.15 K (Hartree): -399.376094
Heat capacity at 298.15 K (cal/mol K): 33.521
Atomization energy at 0 K (kcal/mol): -1886.4351260521
Atomization energy at 298.15 K (kcal/mol): -1898.485181379
Atomization enthalpy at 298.15 K (kcal/mol): -1909.747085402
Atomization free energy at 298.15 K (kcal/mol): -1751.5683817361