Molecule SMILES: CCOC(=O)C(C)C#N
Rotational constants A, B, C (GHz): 2.78804, 1.03008, 0.81799
Dipole moment mu (Debye): 3.3571
Isotropic polarizability alpha (Bohr^3): 73.43
HOMO energy (Hartree): -0.2883
LUMO energy (Hartree): -0.0093
HOMO-LUMO gap (Hartree): 0.2791
Electronic spatial extent r2 (Bohr^2): 1432.8985
Zero-point vibrational energy (Hartree): 0.145363
Internal energy at 0 K (Hartree): -439.140822
Internal energy at 298.15 K (Hartree): -439.130619
Enthalpy at 298.15 K (Hartree): -439.129675
Free energy at 298.15 K (Hartree): -439.177894
Heat capacity at 298.15 K (cal/mol K): 34.874
Atomization energy at 0 K (kcal/mol): -1785.0836374261
Atomization energy at 298.15 K (kcal/mol): -1794.678877545
Atomization enthalpy at 298.15 K (kcal/mol): -1804.754789558
Atomization free energy at 298.15 K (kcal/mol): -1665.213103192