Molecule SMILES: O=C1NC2CC1N1CC21
Rotational constants A, B, C (GHz): 3.32833, 1.6888, 1.52731
Dipole moment mu (Debye): 4.5921
Isotropic polarizability alpha (Bohr^3): 70.82
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0195
HOMO-LUMO gap (Hartree): 0.2551
Electronic spatial extent r2 (Bohr^2): 905.5671
Zero-point vibrational energy (Hartree): 0.140071
Internal energy at 0 K (Hartree): -418.008319
Internal energy at 298.15 K (Hartree): -418.002018
Enthalpy at 298.15 K (Hartree): -418.001073
Free energy at 298.15 K (Hartree): -418.038683
Heat capacity at 298.15 K (cal/mol K): 26.745
Atomization energy at 0 K (kcal/mol): -1690.008493818
Atomization energy at 298.15 K (kcal/mol): -1701.163721311
Atomization enthalpy at 298.15 K (kcal/mol): -1710.64600981
Atomization free energy at 298.15 K (kcal/mol): -1572.562026851