Molecule SMILES: N=CN1CC2NC2C1=O
Rotational constants A, B, C (GHz): 3.27188, 1.4517, 1.10277
Dipole moment mu (Debye): 5.7855
Isotropic polarizability alpha (Bohr^3): 72.34
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 1072.5285
Zero-point vibrational energy (Hartree): 0.12639
Internal energy at 0 K (Hartree): -434.06982
Internal energy at 298.15 K (Hartree): -434.062157
Enthalpy at 298.15 K (Hartree): -434.061213
Free energy at 298.15 K (Hartree): -434.102437
Heat capacity at 298.15 K (cal/mol K): 28.399
Atomization energy at 0 K (kcal/mol): -1579.996753483
Atomization energy at 298.15 K (kcal/mol): -1589.408133465
Atomization enthalpy at 298.15 K (kcal/mol): -1598.298053468
Atomization free energy at 298.15 K (kcal/mol): -1470.34143826