Molecule SMILES: OCC1OC1(C=O)C#N
Rotational constants A, B, C (GHz): 2.52735, 1.19591, 0.90718
Dipole moment mu (Debye): 1.8216
Isotropic polarizability alpha (Bohr^3): 64.62
HOMO energy (Hartree): -0.2922
LUMO energy (Hartree): -0.0786
HOMO-LUMO gap (Hartree): 0.2136
Electronic spatial extent r2 (Bohr^2): 1231.9848
Zero-point vibrational energy (Hartree): 0.097789
Internal energy at 0 K (Hartree): -473.799406
Internal energy at 298.15 K (Hartree): -473.790316
Enthalpy at 298.15 K (Hartree): -473.789372
Free energy at 298.15 K (Hartree): -473.833932
Heat capacity at 298.15 K (cal/mol K): 31.223
Atomization energy at 0 K (kcal/mol): -1434.8514117471
Atomization energy at 298.15 K (kcal/mol): -1441.5902308981
Atomization enthalpy at 298.15 K (kcal/mol): -1449.2941588911
Atomization free energy at 298.15 K (kcal/mol): -1339.869139471