Molecule SMILES: CCC12NC3C1NC23C
Rotational constants A, B, C (GHz): 2.68453, 1.36565, 1.31095
Dipole moment mu (Debye): 1.5317
Isotropic polarizability alpha (Bohr^3): 83
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.2944
Electronic spatial extent r2 (Bohr^2): 1138.2084
Zero-point vibrational energy (Hartree): 0.182473
Internal energy at 0 K (Hartree): -383.171136
Internal energy at 298.15 K (Hartree): -383.16239
Enthalpy at 298.15 K (Hartree): -383.161446
Free energy at 298.15 K (Hartree): -383.204322
Heat capacity at 298.15 K (cal/mol K): 33.857
Atomization energy at 0 K (kcal/mol): -1928.168239606
Atomization energy at 298.15 K (kcal/mol): -1941.3440460791
Atomization enthalpy at 298.15 K (kcal/mol): -1953.198946107
Atomization free energy at 298.15 K (kcal/mol): -1786.006703165