Molecule SMILES: CC1N=CN2CCN=C12
Rotational constants A, B, C (GHz): 3.12415, 1.60902, 1.14191
Dipole moment mu (Debye): 2.6524
Isotropic polarizability alpha (Bohr^3): 79.09
HOMO energy (Hartree): -0.214
LUMO energy (Hartree): -0.0031
HOMO-LUMO gap (Hartree): 0.211
Electronic spatial extent r2 (Bohr^2): 1075.0522
Zero-point vibrational energy (Hartree): 0.150613
Internal energy at 0 K (Hartree): -398.158816
Internal energy at 298.15 K (Hartree): -398.151041
Enthalpy at 298.15 K (Hartree): -398.150096
Free energy at 298.15 K (Hartree): -398.191411
Heat capacity at 298.15 K (cal/mol K): 28.956
Atomization energy at 0 K (kcal/mol): -1772.175777296
Atomization energy at 298.15 K (kcal/mol): -1783.2946092671
Atomization enthalpy at 298.15 K (kcal/mol): -1793.369893771
Atomization free energy at 298.15 K (kcal/mol): -1649.391718775