Molecule SMILES: CC(CO)(OC=O)C#N
Rotational constants A, B, C (GHz): 2.56284, 1.1068, 0.95272
Dipole moment mu (Debye): 2.6486
Isotropic polarizability alpha (Bohr^3): 66.72
HOMO energy (Hartree): -0.2926
LUMO energy (Hartree): -0.0184
HOMO-LUMO gap (Hartree): 0.2742
Electronic spatial extent r2 (Bohr^2): 1257.3136
Zero-point vibrational energy (Hartree): 0.120768
Internal energy at 0 K (Hartree): -475.045862
Internal energy at 298.15 K (Hartree): -475.035959
Enthalpy at 298.15 K (Hartree): -475.035015
Free energy at 298.15 K (Hartree): -475.080912
Heat capacity at 298.15 K (cal/mol K): 34.319
Atomization energy at 0 K (kcal/mol): -1589.1621499371
Atomization energy at 298.15 K (kcal/mol): -1597.167909759
Atomization enthalpy at 298.15 K (kcal/mol): -1606.057829762
Atomization free energy at 298.15 K (kcal/mol): -1481.1377306051