Molecule SMILES: C1CC23NC2CC2C3N12
Rotational constants A, B, C (GHz): 2.60776, 2.24734, 1.64191
Dipole moment mu (Debye): 0.8544
Isotropic polarizability alpha (Bohr^3): 77.25
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0818
HOMO-LUMO gap (Hartree): 0.311
Electronic spatial extent r2 (Bohr^2): 882.0195
Zero-point vibrational energy (Hartree): 0.163503
Internal energy at 0 K (Hartree): -382.012627
Internal energy at 298.15 K (Hartree): -382.006257
Enthalpy at 298.15 K (Hartree): -382.005313
Free energy at 298.15 K (Hartree): -382.042893
Heat capacity at 298.15 K (cal/mol K): 27.5
Atomization energy at 0 K (kcal/mol): -1829.045035439
Atomization energy at 298.15 K (kcal/mol): -1841.9346978081
Atomization enthalpy at 298.15 K (kcal/mol): -1852.603605826
Atomization free energy at 298.15 K (kcal/mol): -1698.42213449