Molecule SMILES: C1C2C3C4C5NC5C13N24
Rotational constants A, B, C (GHz): 4.03918, 1.88722, 1.65312
Dipole moment mu (Debye): 1.0516
Isotropic polarizability alpha (Bohr^3): 74.93
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): 0.0709
HOMO-LUMO gap (Hartree): 0.2953
Electronic spatial extent r2 (Bohr^2): 838.8028
Zero-point vibrational energy (Hartree): 0.139215
Internal energy at 0 K (Hartree): -380.723741
Internal energy at 298.15 K (Hartree): -380.718103
Enthalpy at 298.15 K (Hartree): -380.717159
Free energy at 298.15 K (Hartree): -380.753298
Heat capacity at 298.15 K (cal/mol K): 25.056
Atomization energy at 0 K (kcal/mol): -1648.1090903791
Atomization energy at 298.15 K (kcal/mol): -1659.680983848
Atomization enthalpy at 298.15 K (kcal/mol): -1669.163899856
Atomization free energy at 298.15 K (kcal/mol): -1530.412247321