Molecule SMILES: CC(C)N=C1CN=CN1
Rotational constants A, B, C (GHz): 4.09658, 0.89813, 0.83689
Dipole moment mu (Debye): 3.0331
Isotropic polarizability alpha (Bohr^3): 84.63
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): -0.0025
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 1458.6135
Zero-point vibrational energy (Hartree): 0.170722
Internal energy at 0 K (Hartree): -399.358257
Internal energy at 298.15 K (Hartree): -399.348767
Enthalpy at 298.15 K (Hartree): -399.347823
Free energy at 298.15 K (Hartree): -399.393411
Heat capacity at 298.15 K (cal/mol K): 34.546
Atomization energy at 0 K (kcal/mol): -1896.984179851
Atomization energy at 298.15 K (kcal/mol): -1908.8039393751
Atomization enthalpy at 298.15 K (kcal/mol): -1920.065843398
Atomization free energy at 298.15 K (kcal/mol): -1762.4349550891