Molecule SMILES: OCC(COC=O)C#N
Rotational constants A, B, C (GHz): 3.42231, 0.83313, 0.70072
Dipole moment mu (Debye): 4.7639
Isotropic polarizability alpha (Bohr^3): 66.62
HOMO energy (Hartree): -0.2918
LUMO energy (Hartree): -0.008
HOMO-LUMO gap (Hartree): 0.2838
Electronic spatial extent r2 (Bohr^2): 1524.3702
Zero-point vibrational energy (Hartree): 0.122188
Internal energy at 0 K (Hartree): -475.044516
Internal energy at 298.15 K (Hartree): -475.034724
Enthalpy at 298.15 K (Hartree): -475.03378
Free energy at 298.15 K (Hartree): -475.080772
Heat capacity at 298.15 K (cal/mol K): 32.81
Atomization energy at 0 K (kcal/mol): -1588.3175228231
Atomization energy at 298.15 K (kcal/mol): -1596.392936144
Atomization enthalpy at 298.15 K (kcal/mol): -1605.282856147
Atomization free energy at 298.15 K (kcal/mol): -1481.0498793451