Molecule SMILES: OCC(O)C(=O)C#N
Rotational constants A, B, C (GHz): 2.47321, 1.96674, 1.20255
Dipole moment mu (Debye): 2.7279
Isotropic polarizability alpha (Bohr^3): 56.34
HOMO energy (Hartree): -0.2825
LUMO energy (Hartree): -0.1017
HOMO-LUMO gap (Hartree): 0.1808
Electronic spatial extent r2 (Bohr^2): 941.8838
Zero-point vibrational energy (Hartree): 0.09305
Internal energy at 0 K (Hartree): -435.73865
Internal energy at 298.15 K (Hartree): -435.730101
Enthalpy at 298.15 K (Hartree): -435.729156
Free energy at 298.15 K (Hartree): -435.772282
Heat capacity at 298.15 K (cal/mol K): 29.181
Atomization energy at 0 K (kcal/mol): -1300.5745258911
Atomization energy at 298.15 K (kcal/mol): -1306.763647158
Atomization enthalpy at 298.15 K (kcal/mol): -1313.874579146
Atomization free energy at 298.15 K (kcal/mol): -1214.158378974