Molecule SMILES: CC1NCC(=N)NC1=O
Rotational constants A, B, C (GHz): 2.89545, 1.39805, 0.98235
Dipole moment mu (Debye): 1.7508
Isotropic polarizability alpha (Bohr^3): 76.13
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0132
HOMO-LUMO gap (Hartree): 0.2277
Electronic spatial extent r2 (Bohr^2): 1184.1376
Zero-point vibrational energy (Hartree): 0.149852
Internal energy at 0 K (Hartree): -435.315174
Internal energy at 298.15 K (Hartree): -435.306855
Enthalpy at 298.15 K (Hartree): -435.305911
Free energy at 298.15 K (Hartree): -435.34825
Heat capacity at 298.15 K (cal/mol K): 31.639
Atomization energy at 0 K (kcal/mol): -1733.615976755
Atomization energy at 298.15 K (kcal/mol): -1744.392816321
Atomization enthalpy at 298.15 K (kcal/mol): -1754.468728334
Atomization free energy at 298.15 K (kcal/mol): -1610.877726391