Molecule SMILES: OCC(O)C(=O)CC#N
Rotational constants A, B, C (GHz): 2.53112, 1.05394, 0.79186
Dipole moment mu (Debye): 5.3783
Isotropic polarizability alpha (Bohr^3): 66.45
HOMO energy (Hartree): -0.2815
LUMO energy (Hartree): -0.05
HOMO-LUMO gap (Hartree): 0.2315
Electronic spatial extent r2 (Bohr^2): 1377.2964
Zero-point vibrational energy (Hartree): 0.121609
Internal energy at 0 K (Hartree): -475.039983
Internal energy at 298.15 K (Hartree): -475.030282
Enthalpy at 298.15 K (Hartree): -475.029338
Free energy at 298.15 K (Hartree): -475.075443
Heat capacity at 298.15 K (cal/mol K): 33.898
Atomization energy at 0 K (kcal/mol): -1585.4730245261
Atomization energy at 298.15 K (kcal/mol): -1593.605541166
Atomization enthalpy at 298.15 K (kcal/mol): -1602.495461169
Atomization free energy at 298.15 K (kcal/mol): -1477.705883884