Molecule SMILES: C1NC1C12C3C4C(C13)N24
Rotational constants A, B, C (GHz): 4.62854, 1.3116, 1.25936
Dipole moment mu (Debye): 1.124
Isotropic polarizability alpha (Bohr^3): 74.79
HOMO energy (Hartree): -0.2115
LUMO energy (Hartree): 0.0615
HOMO-LUMO gap (Hartree): 0.273
Electronic spatial extent r2 (Bohr^2): 1027.0247
Zero-point vibrational energy (Hartree): 0.136971
Internal energy at 0 K (Hartree): -380.710805
Internal energy at 298.15 K (Hartree): -380.703893
Enthalpy at 298.15 K (Hartree): -380.702949
Free energy at 298.15 K (Hartree): -380.742499
Heat capacity at 298.15 K (cal/mol K): 27.388
Atomization energy at 0 K (kcal/mol): -1639.991633955
Atomization energy at 298.15 K (kcal/mol): -1650.7640809581
Atomization enthalpy at 298.15 K (kcal/mol): -1660.246996966
Atomization free energy at 298.15 K (kcal/mol): -1523.63577763