Molecule SMILES: CC12CC3NC3C1N2
Rotational constants A, B, C (GHz): 4.27179, 1.95452, 1.66006
Dipole moment mu (Debye): 2.9788
Isotropic polarizability alpha (Bohr^3): 70.31
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.0706
HOMO-LUMO gap (Hartree): 0.2976
Electronic spatial extent r2 (Bohr^2): 833.734
Zero-point vibrational energy (Hartree): 0.156533
Internal energy at 0 K (Hartree): -343.948448
Internal energy at 298.15 K (Hartree): -343.941747
Enthalpy at 298.15 K (Hartree): -343.940802
Free energy at 298.15 K (Hartree): -343.978799
Heat capacity at 298.15 K (cal/mol K): 27.382
Atomization energy at 0 K (kcal/mol): -1692.620186276
Atomization energy at 298.15 K (kcal/mol): -1704.4129629131
Atomization enthalpy at 298.15 K (kcal/mol): -1714.488874926
Atomization free energy at 298.15 K (kcal/mol): -1571.177741997