Molecule SMILES: CC(=O)OCC(O)C#N
Rotational constants A, B, C (GHz): 2.70275, 1.03014, 0.85361
Dipole moment mu (Debye): 2.8395
Isotropic polarizability alpha (Bohr^3): 65.7
HOMO energy (Hartree): -0.2883
LUMO energy (Hartree): -0.0037
HOMO-LUMO gap (Hartree): 0.2846
Electronic spatial extent r2 (Bohr^2): 1355.4487
Zero-point vibrational energy (Hartree): 0.12155
Internal energy at 0 K (Hartree): -475.061837
Internal energy at 298.15 K (Hartree): -475.051865
Enthalpy at 298.15 K (Hartree): -475.05092
Free energy at 298.15 K (Hartree): -475.098247
Heat capacity at 298.15 K (cal/mol K): 33.684
Atomization energy at 0 K (kcal/mol): -1599.1866062121
Atomization energy at 298.15 K (kcal/mol): -1607.149067913
Atomization enthalpy at 298.15 K (kcal/mol): -1616.038360407
Atomization free energy at 298.15 K (kcal/mol): -1492.0155991201