Molecule SMILES: C1NC11CN2CC3C2C13
Rotational constants A, B, C (GHz): 3.52257, 1.54859, 1.44326
Dipole moment mu (Debye): 2.3691
Isotropic polarizability alpha (Bohr^3): 77.88
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): 0.0773
HOMO-LUMO gap (Hartree): 0.2994
Electronic spatial extent r2 (Bohr^2): 971.5403
Zero-point vibrational energy (Hartree): 0.162595
Internal energy at 0 K (Hartree): -381.995458
Internal energy at 298.15 K (Hartree): -381.988758
Enthalpy at 298.15 K (Hartree): -381.987813
Free energy at 298.15 K (Hartree): -382.02631
Heat capacity at 298.15 K (cal/mol K): 28.21
Atomization energy at 0 K (kcal/mol): -1818.271333418
Atomization energy at 298.15 K (kcal/mol): -1830.953917817
Atomization enthalpy at 298.15 K (kcal/mol): -1841.622198326
Atomization free energy at 298.15 K (kcal/mol): -1688.016152743