Molecule SMILES: CC1N=C(C)NC1=N
Rotational constants A, B, C (GHz): 3.488, 1.80453, 1.27363
Dipole moment mu (Debye): 3.6874
Isotropic polarizability alpha (Bohr^3): 71.96
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0042
HOMO-LUMO gap (Hartree): 0.2306
Electronic spatial extent r2 (Bohr^2): 973.0289
Zero-point vibrational energy (Hartree): 0.142682
Internal energy at 0 K (Hartree): -360.086317
Internal energy at 298.15 K (Hartree): -360.078129
Enthalpy at 298.15 K (Hartree): -360.077185
Free energy at 298.15 K (Hartree): -360.118763
Heat capacity at 298.15 K (cal/mol K): 30.093
Atomization energy at 0 K (kcal/mol): -1630.530053253
Atomization energy at 298.15 K (kcal/mol): -1640.500543754
Atomization enthalpy at 298.15 K (kcal/mol): -1649.984087271
Atomization free energy at 298.15 K (kcal/mol): -1516.779614296