Molecule SMILES: NC12C3N=C4CC1N4C23
Rotational constants A, B, C (GHz): 3.17921, 1.9956, 1.76398
Dipole moment mu (Debye): 2.7479
Isotropic polarizability alpha (Bohr^3): 71.72
HOMO energy (Hartree): -0.2145
LUMO energy (Hartree): -0.033
HOMO-LUMO gap (Hartree): 0.1815
Electronic spatial extent r2 (Bohr^2): 825.1749
Zero-point vibrational energy (Hartree): 0.126024
Internal energy at 0 K (Hartree): -396.806903
Internal energy at 298.15 K (Hartree): -396.800405
Enthalpy at 298.15 K (Hartree): -396.799461
Free energy at 298.15 K (Hartree): -396.8373
Heat capacity at 298.15 K (cal/mol K): 27.208
Atomization energy at 0 K (kcal/mol): -1551.689822493
Atomization energy at 298.15 K (kcal/mol): -1561.8328779691
Atomization enthalpy at 298.15 K (kcal/mol): -1570.722797972
Atomization free energy at 298.15 K (kcal/mol): -1440.897460962