Molecule SMILES: CC1CN2N=C(N)C=C12
Rotational constants A, B, C (GHz): 4.39446, 1.14261, 0.97098
Dipole moment mu (Debye): 2.1762
Isotropic polarizability alpha (Bohr^3): 80.96
HOMO energy (Hartree): -0.1925
LUMO energy (Hartree): 0.0367
HOMO-LUMO gap (Hartree): 0.2291
Electronic spatial extent r2 (Bohr^2): 1234.4394
Zero-point vibrational energy (Hartree): 0.149834
Internal energy at 0 K (Hartree): -398.118087
Internal energy at 298.15 K (Hartree): -398.109821
Enthalpy at 298.15 K (Hartree): -398.108877
Free energy at 298.15 K (Hartree): -398.15124
Heat capacity at 298.15 K (cal/mol K): 31.199
Atomization energy at 0 K (kcal/mol): -1746.617963235
Atomization energy at 298.15 K (kcal/mol): -1757.428688287
Atomization enthalpy at 298.15 K (kcal/mol): -1767.5046003
Atomization free energy at 298.15 K (kcal/mol): -1624.184054736