Molecule SMILES: OC(C#N)C1(CN1)C=O
Rotational constants A, B, C (GHz): 2.4896, 1.40209, 1.07468
Dipole moment mu (Debye): 2.173
Isotropic polarizability alpha (Bohr^3): 66.14
HOMO energy (Hartree): -0.2702
LUMO energy (Hartree): -0.0452
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 1104.1741
Zero-point vibrational energy (Hartree): 0.110694
Internal energy at 0 K (Hartree): -453.923125
Internal energy at 298.15 K (Hartree): -453.914136
Enthalpy at 298.15 K (Hartree): -453.913192
Free energy at 298.15 K (Hartree): -453.957163
Heat capacity at 298.15 K (cal/mol K): 31.797
Atomization energy at 0 K (kcal/mol): -1500.2152592231
Atomization energy at 298.15 K (kcal/mol): -1507.906009527
Atomization enthalpy at 298.15 K (kcal/mol): -1516.202933525
Atomization free energy at 298.15 K (kcal/mol): -1398.189198422