Molecule SMILES: O=C1NCC2C3CC3N12
Rotational constants A, B, C (GHz): 2.82024, 1.91247, 1.41965
Dipole moment mu (Debye): 4.401
Isotropic polarizability alpha (Bohr^3): 70.68
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0455
HOMO-LUMO gap (Hartree): 0.2788
Electronic spatial extent r2 (Bohr^2): 925.7882
Zero-point vibrational energy (Hartree): 0.139262
Internal energy at 0 K (Hartree): -418.006842
Internal energy at 298.15 K (Hartree): -417.999867
Enthalpy at 298.15 K (Hartree): -417.998923
Free energy at 298.15 K (Hartree): -418.038371
Heat capacity at 298.15 K (cal/mol K): 27.44
Atomization energy at 0 K (kcal/mol): -1689.081663025
Atomization energy at 298.15 K (kcal/mol): -1699.813949452
Atomization enthalpy at 298.15 K (kcal/mol): -1709.29686546
Atomization free energy at 298.15 K (kcal/mol): -1572.366244043