Molecule SMILES: CCC(C)C1=CN=NN1
Rotational constants A, B, C (GHz): 3.69011, 0.96846, 0.83289
Dipole moment mu (Debye): 5.0031
Isotropic polarizability alpha (Bohr^3): 80.71
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0042
HOMO-LUMO gap (Hartree): 0.2523
Electronic spatial extent r2 (Bohr^2): 1423.6395
Zero-point vibrational energy (Hartree): 0.171973
Internal energy at 0 K (Hartree): -399.340724
Internal energy at 298.15 K (Hartree): -399.331568
Enthalpy at 298.15 K (Hartree): -399.330624
Free energy at 298.15 K (Hartree): -399.375593
Heat capacity at 298.15 K (cal/mol K): 33.429
Atomization energy at 0 K (kcal/mol): -1885.9820645541
Atomization energy at 298.15 K (kcal/mol): -1898.0114120841
Atomization enthalpy at 298.15 K (kcal/mol): -1909.273316107
Atomization free energy at 298.15 K (kcal/mol): -1751.2539997271