Molecule SMILES: OCC(O)CC(=O)C#N
Rotational constants A, B, C (GHz): 2.93307, 0.92181, 0.78459
Dipole moment mu (Debye): 3.9663
Isotropic polarizability alpha (Bohr^3): 66.92
HOMO energy (Hartree): -0.2779
LUMO energy (Hartree): -0.0878
HOMO-LUMO gap (Hartree): 0.1901
Electronic spatial extent r2 (Bohr^2): 1418.6582
Zero-point vibrational energy (Hartree): 0.121426
Internal energy at 0 K (Hartree): -475.027161
Internal energy at 298.15 K (Hartree): -475.017169
Enthalpy at 298.15 K (Hartree): -475.016225
Free energy at 298.15 K (Hartree): -475.063354
Heat capacity at 298.15 K (cal/mol K): 34.264
Atomization energy at 0 K (kcal/mol): -1577.4271041281
Atomization energy at 298.15 K (kcal/mol): -1585.3770156491
Atomization enthalpy at 298.15 K (kcal/mol): -1594.2669356521
Atomization free energy at 298.15 K (kcal/mol): -1470.119927583