Molecule SMILES: O=C1CC2CN2C1=O
Rotational constants A, B, C (GHz): 3.33851, 2.38466, 1.53287
Dipole moment mu (Debye): 5.0373
Isotropic polarizability alpha (Bohr^3): 58.37
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.0887
HOMO-LUMO gap (Hartree): 0.1551
Electronic spatial extent r2 (Bohr^2): 779.2669
Zero-point vibrational energy (Hartree): 0.095765
Internal energy at 0 K (Hartree): -398.608293
Internal energy at 298.15 K (Hartree): -398.601827
Enthalpy at 298.15 K (Hartree): -398.600883
Free energy at 298.15 K (Hartree): -398.639348
Heat capacity at 298.15 K (cal/mol K): 24.009
Atomization energy at 0 K (kcal/mol): -1355.4501879411
Atomization energy at 298.15 K (kcal/mol): -1362.9470379641
Atomization enthalpy at 298.15 K (kcal/mol): -1370.058597461
Atomization free energy at 298.15 K (kcal/mol): -1267.672974003