Molecule SMILES: OC(C#N)C1CN1C=O
Rotational constants A, B, C (GHz): 3.05377, 0.98259, 0.77332
Dipole moment mu (Debye): 3.1729
Isotropic polarizability alpha (Bohr^3): 67.99
HOMO energy (Hartree): -0.2714
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.252
Electronic spatial extent r2 (Bohr^2): 1377.4756
Zero-point vibrational energy (Hartree): 0.110805
Internal energy at 0 K (Hartree): -453.933804
Internal energy at 298.15 K (Hartree): -453.92468
Enthalpy at 298.15 K (Hartree): -453.923736
Free energy at 298.15 K (Hartree): -453.968688
Heat capacity at 298.15 K (cal/mol K): 31.388
Atomization energy at 0 K (kcal/mol): -1506.9164278341
Atomization energy at 298.15 K (kcal/mol): -1514.5224644231
Atomization enthalpy at 298.15 K (kcal/mol): -1522.819388421
Atomization free energy at 298.15 K (kcal/mol): -1405.421239647