Molecule SMILES: COCC(O)(C=O)C#N
Rotational constants A, B, C (GHz): 2.07318, 1.21722, 1.0057
Dipole moment mu (Debye): 4.0846
Isotropic polarizability alpha (Bohr^3): 66.6
HOMO energy (Hartree): -0.2821
LUMO energy (Hartree): -0.0619
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 1257.3951
Zero-point vibrational energy (Hartree): 0.120223
Internal energy at 0 K (Hartree): -475.015789
Internal energy at 298.15 K (Hartree): -475.005656
Enthalpy at 298.15 K (Hartree): -475.004712
Free energy at 298.15 K (Hartree): -475.051708
Heat capacity at 298.15 K (cal/mol K): 34.275
Atomization energy at 0 K (kcal/mol): -1570.2910717801
Atomization energy at 298.15 K (kcal/mol): -1578.152504532
Atomization enthalpy at 298.15 K (kcal/mol): -1587.042424535
Atomization free energy at 298.15 K (kcal/mol): -1462.811957769