Molecule SMILES: C1C2C3C4NC4C2N13
Rotational constants A, B, C (GHz): 5.38668, 2.1535, 2.0749
Dipole moment mu (Debye): 3.0642
Isotropic polarizability alpha (Bohr^3): 67.61
HOMO energy (Hartree): -0.2124
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.2822
Electronic spatial extent r2 (Bohr^2): 704.6935
Zero-point vibrational energy (Hartree): 0.13404
Internal energy at 0 K (Hartree): -342.668571
Internal energy at 298.15 K (Hartree): -342.663357
Enthalpy at 298.15 K (Hartree): -342.662412
Free energy at 298.15 K (Hartree): -342.697486
Heat capacity at 298.15 K (cal/mol K): 22.591
Atomization energy at 0 K (kcal/mol): -1517.337469797
Atomization energy at 298.15 K (kcal/mol): -1528.2862468291
Atomization enthalpy at 298.15 K (kcal/mol): -1537.176166832
Atomization free energy at 298.15 K (kcal/mol): -1408.3648843661