Molecule SMILES: O=C1NCC2CC3C1N23
Rotational constants A, B, C (GHz): 2.87808, 1.85257, 1.40939
Dipole moment mu (Debye): 3.7889
Isotropic polarizability alpha (Bohr^3): 71.39
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0178
HOMO-LUMO gap (Hartree): 0.2594
Electronic spatial extent r2 (Bohr^2): 930.9238
Zero-point vibrational energy (Hartree): 0.139814
Internal energy at 0 K (Hartree): -418.006355
Internal energy at 298.15 K (Hartree): -417.999598
Enthalpy at 298.15 K (Hartree): -417.998654
Free energy at 298.15 K (Hartree): -418.037427
Heat capacity at 298.15 K (cal/mol K): 27.209
Atomization energy at 0 K (kcal/mol): -1688.776066142
Atomization energy at 298.15 K (kcal/mol): -1699.645149531
Atomization enthalpy at 298.15 K (kcal/mol): -1709.128065539
Atomization free energy at 298.15 K (kcal/mol): -1571.773875547