Molecule SMILES: C(C#N)OCC(=O)C=O
Rotational constants A, B, C (GHz): 7.22851, 0.59078, 0.54991
Dipole moment mu (Debye): 6.0805
Isotropic polarizability alpha (Bohr^3): 65.6
HOMO energy (Hartree): -0.2659
LUMO energy (Hartree): -0.109
HOMO-LUMO gap (Hartree): 0.1569
Electronic spatial extent r2 (Bohr^2): 1830.7892
Zero-point vibrational energy (Hartree): 0.096463
Internal energy at 0 K (Hartree): -473.813181
Internal energy at 298.15 K (Hartree): -473.803573
Enthalpy at 298.15 K (Hartree): -473.802629
Free energy at 298.15 K (Hartree): -473.849678
Heat capacity at 298.15 K (cal/mol K): 31.007
Atomization energy at 0 K (kcal/mol): -1443.4953482221
Atomization energy at 298.15 K (kcal/mol): -1449.909117711
Atomization enthalpy at 298.15 K (kcal/mol): -1457.613045704
Atomization free energy at 298.15 K (kcal/mol): -1349.749896185