Molecule SMILES: OCCOC(C=O)C#N
Rotational constants A, B, C (GHz): 2.53436, 0.90826, 0.69567
Dipole moment mu (Debye): 2.2653
Isotropic polarizability alpha (Bohr^3): 67.07
HOMO energy (Hartree): -0.2839
LUMO energy (Hartree): -0.0663
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 1538.0447
Zero-point vibrational energy (Hartree): 0.120751
Internal energy at 0 K (Hartree): -475.011694
Internal energy at 298.15 K (Hartree): -475.001611
Enthalpy at 298.15 K (Hartree): -475.000666
Free energy at 298.15 K (Hartree): -475.049022
Heat capacity at 298.15 K (cal/mol K): 33.363
Atomization energy at 0 K (kcal/mol): -1567.7214224251
Atomization energy at 298.15 K (kcal/mol): -1575.614230627
Atomization enthalpy at 298.15 K (kcal/mol): -1584.503523121
Atomization free energy at 298.15 K (kcal/mol): -1461.126468595