Molecule SMILES: OCC1OC1C(=O)C#N
Rotational constants A, B, C (GHz): 2.51214, 1.16961, 0.97374
Dipole moment mu (Debye): 2.8521
Isotropic polarizability alpha (Bohr^3): 64.32
HOMO energy (Hartree): -0.2918
LUMO energy (Hartree): -0.1045
HOMO-LUMO gap (Hartree): 0.1874
Electronic spatial extent r2 (Bohr^2): 1203.3446
Zero-point vibrational energy (Hartree): 0.098485
Internal energy at 0 K (Hartree): -473.800878
Internal energy at 298.15 K (Hartree): -473.791909
Enthalpy at 298.15 K (Hartree): -473.790965
Free energy at 298.15 K (Hartree): -473.835717
Heat capacity at 298.15 K (cal/mol K): 30.693
Atomization energy at 0 K (kcal/mol): -1435.7751049951
Atomization energy at 298.15 K (kcal/mol): -1442.589852735
Atomization enthalpy at 298.15 K (kcal/mol): -1450.293780728
Atomization free energy at 298.15 K (kcal/mol): -1340.989243036