Molecule SMILES: CCOC(=O)C(=O)C#N
Rotational constants A, B, C (GHz): 4.36034, 0.86479, 0.72824
Dipole moment mu (Debye): 4.7232
Isotropic polarizability alpha (Bohr^3): 65.47
HOMO energy (Hartree): -0.2953
LUMO energy (Hartree): -0.1258
HOMO-LUMO gap (Hartree): 0.1695
Electronic spatial extent r2 (Bohr^2): 1476.2228
Zero-point vibrational energy (Hartree): 0.09801
Internal energy at 0 K (Hartree): -473.861088
Internal energy at 298.15 K (Hartree): -473.851607
Enthalpy at 298.15 K (Hartree): -473.850663
Free energy at 298.15 K (Hartree): -473.897012
Heat capacity at 298.15 K (cal/mol K): 31.305
Atomization energy at 0 K (kcal/mol): -1473.5574218851
Atomization energy at 298.15 K (kcal/mol): -1480.050885017
Atomization enthalpy at 298.15 K (kcal/mol): -1487.7548130101
Atomization free energy at 298.15 K (kcal/mol): -1379.4524071911