Molecule SMILES: CCC12NC3(C)C1NC23
Rotational constants A, B, C (GHz): 3.23449, 1.3023, 1.10813
Dipole moment mu (Debye): 1.4331
Isotropic polarizability alpha (Bohr^3): 83.2
HOMO energy (Hartree): -0.2186
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.292
Electronic spatial extent r2 (Bohr^2): 1200.2533
Zero-point vibrational energy (Hartree): 0.182498
Internal energy at 0 K (Hartree): -383.170884
Internal energy at 298.15 K (Hartree): -383.162179
Enthalpy at 298.15 K (Hartree): -383.161235
Free energy at 298.15 K (Hartree): -383.204012
Heat capacity at 298.15 K (cal/mol K): 33.865
Atomization energy at 0 K (kcal/mol): -1928.010107338
Atomization energy at 298.15 K (kcal/mol): -1941.21164168
Atomization enthalpy at 298.15 K (kcal/mol): -1953.066541708
Atomization free energy at 298.15 K (kcal/mol): -1785.812175375