Molecule SMILES: COC(=O)CC(O)C#N
Rotational constants A, B, C (GHz): 4.4037, 0.75662, 0.73817
Dipole moment mu (Debye): 4.1532
Isotropic polarizability alpha (Bohr^3): 66.82
HOMO energy (Hartree): -0.2892
LUMO energy (Hartree): -0.0065
HOMO-LUMO gap (Hartree): 0.2827
Electronic spatial extent r2 (Bohr^2): 1537.7619
Zero-point vibrational energy (Hartree): 0.12183
Internal energy at 0 K (Hartree): -475.058801
Internal energy at 298.15 K (Hartree): -475.048829
Enthalpy at 298.15 K (Hartree): -475.047885
Free energy at 298.15 K (Hartree): -475.095136
Heat capacity at 298.15 K (cal/mol K): 33.555
Atomization energy at 0 K (kcal/mol): -1597.2814888881
Atomization energy at 298.15 K (kcal/mol): -1605.243950589
Atomization enthalpy at 298.15 K (kcal/mol): -1614.133870592
Atomization free energy at 298.15 K (kcal/mol): -1490.0634186211