Molecule SMILES: C1CC11C2NC2C2NC12
Rotational constants A, B, C (GHz): 2.81102, 1.75724, 1.37594
Dipole moment mu (Debye): 2.507
Isotropic polarizability alpha (Bohr^3): 79.03
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): 0.0658
HOMO-LUMO gap (Hartree): 0.2874
Electronic spatial extent r2 (Bohr^2): 991.1297
Zero-point vibrational energy (Hartree): 0.161854
Internal energy at 0 K (Hartree): -381.998861
Internal energy at 298.15 K (Hartree): -381.991816
Enthalpy at 298.15 K (Hartree): -381.990871
Free energy at 298.15 K (Hartree): -382.030033
Heat capacity at 298.15 K (cal/mol K): 29.486
Atomization energy at 0 K (kcal/mol): -1820.406746545
Atomization energy at 298.15 K (kcal/mol): -1832.872840339
Atomization enthalpy at 298.15 K (kcal/mol): -1843.541120848
Atomization free energy at 298.15 K (kcal/mol): -1690.35236875