Molecule SMILES: OC1C(O)C1CC#N
Rotational constants A, B, C (GHz): 4.05353, 1.22538, 1.1126
Dipole moment mu (Debye): 6.0849
Isotropic polarizability alpha (Bohr^3): 61.63
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.2887
Electronic spatial extent r2 (Bohr^2): 1059.4118
Zero-point vibrational energy (Hartree): 0.11797
Internal energy at 0 K (Hartree): -399.782156
Internal energy at 298.15 K (Hartree): -399.773973
Enthalpy at 298.15 K (Hartree): -399.773029
Free energy at 298.15 K (Hartree): -399.815615
Heat capacity at 298.15 K (cal/mol K): 29.409
Atomization energy at 0 K (kcal/mol): -1464.208165294
Atomization energy at 298.15 K (kcal/mol): -1472.404687852
Atomization enthalpy at 298.15 K (kcal/mol): -1480.702239359
Atomization free energy at 298.15 K (kcal/mol): -1364.56852122