Molecule SMILES: O=C1CC2(CC3NC23)N1
Rotational constants A, B, C (GHz): 4.86564, 1.08353, 1.03447
Dipole moment mu (Debye): 4.6637
Isotropic polarizability alpha (Bohr^3): 73.37
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0376
HOMO-LUMO gap (Hartree): 0.2789
Electronic spatial extent r2 (Bohr^2): 1159.9801
Zero-point vibrational energy (Hartree): 0.136737
Internal energy at 0 K (Hartree): -417.979167
Internal energy at 298.15 K (Hartree): -417.971611
Enthalpy at 298.15 K (Hartree): -417.970666
Free energy at 298.15 K (Hartree): -418.011492
Heat capacity at 298.15 K (cal/mol K): 29.577
Atomization energy at 0 K (kcal/mol): -1671.7153514501
Atomization energy at 298.15 K (kcal/mol): -1682.0830551481
Atomization enthalpy at 298.15 K (kcal/mol): -1691.565343647
Atomization free energy at 298.15 K (kcal/mol): -1555.4994296321