Molecule SMILES: CCC(C)N1C=CN=N1
Rotational constants A, B, C (GHz): 3.73273, 0.96511, 0.92572
Dipole moment mu (Debye): 4.7213
Isotropic polarizability alpha (Bohr^3): 80.81
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2603
Electronic spatial extent r2 (Bohr^2): 1372.2523
Zero-point vibrational energy (Hartree): 0.171676
Internal energy at 0 K (Hartree): -399.340023
Internal energy at 298.15 K (Hartree): -399.33094
Enthalpy at 298.15 K (Hartree): -399.329996
Free energy at 298.15 K (Hartree): -399.374759
Heat capacity at 298.15 K (cal/mol K): 33.074
Atomization energy at 0 K (kcal/mol): -1885.542180745
Atomization energy at 298.15 K (kcal/mol): -1897.6173364321
Atomization enthalpy at 298.15 K (kcal/mol): -1908.879240455
Atomization free energy at 298.15 K (kcal/mol): -1750.730657221