Molecule SMILES: OC(C#N)C1NC1C=O
Rotational constants A, B, C (GHz): 4.06491, 0.90545, 0.834
Dipole moment mu (Debye): 2.9343
Isotropic polarizability alpha (Bohr^3): 67.46
HOMO energy (Hartree): -0.2667
LUMO energy (Hartree): -0.0471
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1328.4208
Zero-point vibrational energy (Hartree): 0.111454
Internal energy at 0 K (Hartree): -453.925063
Internal energy at 298.15 K (Hartree): -453.916276
Enthalpy at 298.15 K (Hartree): -453.915332
Free energy at 298.15 K (Hartree): -453.959473
Heat capacity at 298.15 K (cal/mol K): 30.964
Atomization energy at 0 K (kcal/mol): -1501.431371665
Atomization energy at 298.15 K (kcal/mol): -1509.248878787
Atomization enthalpy at 298.15 K (kcal/mol): -1517.545802785
Atomization free energy at 298.15 K (kcal/mol): -1399.638744212