Molecule SMILES: N#CC1=NC2CC3C2N13
Rotational constants A, B, C (GHz): 4.32642, 1.38394, 1.2669
Dipole moment mu (Debye): 5.5302
Isotropic polarizability alpha (Bohr^3): 71.49
HOMO energy (Hartree): -0.2718
LUMO energy (Hartree): -0.0707
HOMO-LUMO gap (Hartree): 0.201
Electronic spatial extent r2 (Bohr^2): 969.1678
Zero-point vibrational energy (Hartree): 0.103276
Internal energy at 0 K (Hartree): -395.692204
Internal energy at 298.15 K (Hartree): -395.685886
Enthalpy at 298.15 K (Hartree): -395.684942
Free energy at 298.15 K (Hartree): -395.722974
Heat capacity at 298.15 K (cal/mol K): 24.9
Atomization energy at 0 K (kcal/mol): -1480.057787616
Atomization energy at 298.15 K (kcal/mol): -1488.536689224
Atomization enthalpy at 298.15 K (kcal/mol): -1496.240617217
Atomization free energy at 298.15 K (kcal/mol): -1382.870448714