Molecule SMILES: O=COCC1(CO1)C#N
Rotational constants A, B, C (GHz): 2.65737, 1.11255, 0.93462
Dipole moment mu (Debye): 6.3567
Isotropic polarizability alpha (Bohr^3): 63.82
HOMO energy (Hartree): -0.2923
LUMO energy (Hartree): -0.0153
HOMO-LUMO gap (Hartree): 0.277
Electronic spatial extent r2 (Bohr^2): 1236.7698
Zero-point vibrational energy (Hartree): 0.098639
Internal energy at 0 K (Hartree): -473.817628
Internal energy at 298.15 K (Hartree): -473.808922
Enthalpy at 298.15 K (Hartree): -473.807978
Free energy at 298.15 K (Hartree): -473.852339
Heat capacity at 298.15 K (cal/mol K): 29.677
Atomization energy at 0 K (kcal/mol): -1446.2858807451
Atomization energy at 298.15 K (kcal/mol): -1453.2656633521
Atomization enthalpy at 298.15 K (kcal/mol): -1460.969591345
Atomization free energy at 298.15 K (kcal/mol): -1351.419697634