Molecule SMILES: CC1N=C2CC3(C)C1N23
Rotational constants A, B, C (GHz): 3.17398, 1.5317, 1.30385
Dipole moment mu (Debye): 2.5202
Isotropic polarizability alpha (Bohr^3): 81.21
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): -0.0388
HOMO-LUMO gap (Hartree): 0.1945
Electronic spatial extent r2 (Bohr^2): 1052.1034
Zero-point vibrational energy (Hartree): 0.158947
Internal energy at 0 K (Hartree): -381.982628
Internal energy at 298.15 K (Hartree): -381.974667
Enthalpy at 298.15 K (Hartree): -381.973722
Free energy at 298.15 K (Hartree): -382.014652
Heat capacity at 298.15 K (cal/mol K): 31.422
Atomization energy at 0 K (kcal/mol): -1810.220392948
Atomization energy at 298.15 K (kcal/mol): -1822.1116884981
Atomization enthalpy at 298.15 K (kcal/mol): -1832.779969007
Atomization free energy at 298.15 K (kcal/mol): -1680.700652821