Molecule SMILES: O=C(OCC#N)C1CO1
Rotational constants A, B, C (GHz): 3.35501, 0.96957, 0.8945
Dipole moment mu (Debye): 2.4026
Isotropic polarizability alpha (Bohr^3): 63.18
HOMO energy (Hartree): -0.2901
LUMO energy (Hartree): -0.0298
HOMO-LUMO gap (Hartree): 0.2604
Electronic spatial extent r2 (Bohr^2): 1290.274
Zero-point vibrational energy (Hartree): 0.099337
Internal energy at 0 K (Hartree): -473.826651
Internal energy at 298.15 K (Hartree): -473.818034
Enthalpy at 298.15 K (Hartree): -473.81709
Free energy at 298.15 K (Hartree): -473.862035
Heat capacity at 298.15 K (cal/mol K): 29.117
Atomization energy at 0 K (kcal/mol): -1451.9478944521
Atomization energy at 298.15 K (kcal/mol): -1458.98352536
Atomization enthalpy at 298.15 K (kcal/mol): -1466.687453353
Atomization free energy at 298.15 K (kcal/mol): -1357.5040248981