Molecule SMILES: OC1C2CN=CN2C1=O
Rotational constants A, B, C (GHz): 2.652, 1.80742, 1.30078
Dipole moment mu (Debye): 2.1504
Isotropic polarizability alpha (Bohr^3): 66.12
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0241
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 951.0535
Zero-point vibrational energy (Hartree): 0.114146
Internal energy at 0 K (Hartree): -453.95308
Internal energy at 298.15 K (Hartree): -453.945651
Enthalpy at 298.15 K (Hartree): -453.944707
Free energy at 298.15 K (Hartree): -453.985387
Heat capacity at 298.15 K (cal/mol K): 27.391
Atomization energy at 0 K (kcal/mol): -1519.012291318
Atomization energy at 298.15 K (kcal/mol): -1527.681955662
Atomization enthalpy at 298.15 K (kcal/mol): -1535.97887966
Atomization free energy at 298.15 K (kcal/mol): -1415.900012438