Molecule SMILES: OCC(=O)C1OC1C#N
Rotational constants A, B, C (GHz): 3.00612, 1.07242, 0.90074
Dipole moment mu (Debye): 4.9285
Isotropic polarizability alpha (Bohr^3): 64.12
HOMO energy (Hartree): -0.2884
LUMO energy (Hartree): -0.0679
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1255.7365
Zero-point vibrational energy (Hartree): 0.098151
Internal energy at 0 K (Hartree): -473.806257
Internal energy at 298.15 K (Hartree): -473.797451
Enthalpy at 298.15 K (Hartree): -473.796507
Free energy at 298.15 K (Hartree): -473.840852
Heat capacity at 298.15 K (cal/mol K): 30.402
Atomization energy at 0 K (kcal/mol): -1439.1504759061
Atomization energy at 298.15 K (kcal/mol): -1446.067507613
Atomization enthalpy at 298.15 K (kcal/mol): -1453.771435606
Atomization free energy at 298.15 K (kcal/mol): -1344.211501751