Molecule SMILES: CC1CN2C=C(N)N=C12
Rotational constants A, B, C (GHz): 4.50189, 1.13492, 0.95574
Dipole moment mu (Debye): 2.5133
Isotropic polarizability alpha (Bohr^3): 81.24
HOMO energy (Hartree): -0.1791
LUMO energy (Hartree): 0.0366
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 1245.3248
Zero-point vibrational energy (Hartree): 0.149719
Internal energy at 0 K (Hartree): -398.135042
Internal energy at 298.15 K (Hartree): -398.126744
Enthalpy at 298.15 K (Hartree): -398.1258
Free energy at 298.15 K (Hartree): -398.167838
Heat capacity at 298.15 K (cal/mol K): 31.434
Atomization energy at 0 K (kcal/mol): -1757.25737833
Atomization energy at 298.15 K (kcal/mol): -1768.048023094
Atomization enthalpy at 298.15 K (kcal/mol): -1778.123935107
Atomization free energy at 298.15 K (kcal/mol): -1634.5994491181