Molecule SMILES: O=C1CCNC2CNC12
Rotational constants A, B, C (GHz): 2.38713, 1.78197, 1.1648
Dipole moment mu (Debye): 3.2876
Isotropic polarizability alpha (Bohr^3): 75.64
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): -0.0184
HOMO-LUMO gap (Hartree): 0.1996
Electronic spatial extent r2 (Bohr^2): 1071.6646
Zero-point vibrational energy (Hartree): 0.162405
Internal energy at 0 K (Hartree): -419.195284
Internal energy at 298.15 K (Hartree): -419.187584
Enthalpy at 298.15 K (Hartree): -419.186639
Free energy at 298.15 K (Hartree): -419.227772
Heat capacity at 298.15 K (cal/mol K): 30.032
Atomization energy at 0 K (kcal/mol): -1806.9880940891
Atomization energy at 298.15 K (kcal/mol): -1819.042541979
Atomization enthalpy at 298.15 K (kcal/mol): -1829.710822488
Atomization free energy at 298.15 K (kcal/mol): -1677.503494466