Molecule SMILES: C1CN1C12CN(C1)C2
Rotational constants A, B, C (GHz): 4.7987, 1.59963, 1.5464
Dipole moment mu (Debye): 1.9633
Isotropic polarizability alpha (Bohr^3): 72.29
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.0797
HOMO-LUMO gap (Hartree): 0.3094
Electronic spatial extent r2 (Bohr^2): 893.1271
Zero-point vibrational energy (Hartree): 0.155553
Internal energy at 0 K (Hartree): -343.869134
Internal energy at 298.15 K (Hartree): -343.862375
Enthalpy at 298.15 K (Hartree): -343.861431
Free energy at 298.15 K (Hartree): -343.900327
Heat capacity at 298.15 K (cal/mol K): 26.649
Atomization energy at 0 K (kcal/mol): -1642.84993745
Atomization energy at 298.15 K (kcal/mol): -1654.606318565
Atomization enthalpy at 298.15 K (kcal/mol): -1664.682858087
Atomization free energy at 298.15 K (kcal/mol): -1521.935855749