Molecule SMILES: CC(C#N)(C#N)OC=O
Rotational constants A, B, C (GHz): 2.20433, 1.26563, 1.03885
Dipole moment mu (Debye): 3.7333
Isotropic polarizability alpha (Bohr^3): 65.05
HOMO energy (Hartree): -0.3144
LUMO energy (Hartree): -0.0535
HOMO-LUMO gap (Hartree): 0.2608
Electronic spatial extent r2 (Bohr^2): 1162.0984
Zero-point vibrational energy (Hartree): 0.085795
Internal energy at 0 K (Hartree): -452.765122
Internal energy at 298.15 K (Hartree): -452.755892
Enthalpy at 298.15 K (Hartree): -452.754948
Free energy at 298.15 K (Hartree): -452.799596
Heat capacity at 298.15 K (cal/mol K): 31.284
Atomization energy at 0 K (kcal/mol): -1401.4095746101
Atomization energy at 298.15 K (kcal/mol): -1407.171989757
Atomization enthalpy at 298.15 K (kcal/mol): -1414.282921745
Atomization free energy at 298.15 K (kcal/mol): -1313.028069505