Molecule SMILES: C(C=O)OCC(=O)C#N
Rotational constants A, B, C (GHz): 6.69152, 0.58194, 0.53899
Dipole moment mu (Debye): 1.8648
Isotropic polarizability alpha (Bohr^3): 65.65
HOMO energy (Hartree): -0.2735
LUMO energy (Hartree): -0.0977
HOMO-LUMO gap (Hartree): 0.1758
Electronic spatial extent r2 (Bohr^2): 1859.5631
Zero-point vibrational energy (Hartree): 0.096156
Internal energy at 0 K (Hartree): -473.821803
Internal energy at 298.15 K (Hartree): -473.812035
Enthalpy at 298.15 K (Hartree): -473.811091
Free energy at 298.15 K (Hartree): -473.858736
Heat capacity at 298.15 K (cal/mol K): 31.207
Atomization energy at 0 K (kcal/mol): -1448.9057308201
Atomization energy at 298.15 K (kcal/mol): -1455.219098869
Atomization enthalpy at 298.15 K (kcal/mol): -1462.923026862
Atomization free energy at 298.15 K (kcal/mol): -1355.4338727071