Molecule SMILES: CC(C)N1C=NCC1=N
Rotational constants A, B, C (GHz): 2.56322, 1.32247, 1.08577
Dipole moment mu (Debye): 1.2792
Isotropic polarizability alpha (Bohr^3): 82.13
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): -0.002
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1217.9547
Zero-point vibrational energy (Hartree): 0.17178
Internal energy at 0 K (Hartree): -399.363603
Internal energy at 298.15 K (Hartree): -399.354461
Enthalpy at 298.15 K (Hartree): -399.353517
Free energy at 298.15 K (Hartree): -399.398214
Heat capacity at 298.15 K (cal/mol K): 33.824
Atomization energy at 0 K (kcal/mol): -1900.338842965
Atomization energy at 298.15 K (kcal/mol): -1912.3769756211
Atomization enthalpy at 298.15 K (kcal/mol): -1923.638879644
Atomization free energy at 298.15 K (kcal/mol): -1765.448880816