Molecule SMILES: OCC1C(OC1=O)C#N
Rotational constants A, B, C (GHz): 2.80256, 1.15621, 0.89798
Dipole moment mu (Debye): 2.8522
Isotropic polarizability alpha (Bohr^3): 63.15
HOMO energy (Hartree): -0.2995
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.2727
Electronic spatial extent r2 (Bohr^2): 1227.026
Zero-point vibrational energy (Hartree): 0.10034
Internal energy at 0 K (Hartree): -473.843683
Internal energy at 298.15 K (Hartree): -473.83533
Enthalpy at 298.15 K (Hartree): -473.834386
Free energy at 298.15 K (Hartree): -473.877438
Heat capacity at 298.15 K (cal/mol K): 29.239
Atomization energy at 0 K (kcal/mol): -1462.6356277401
Atomization energy at 298.15 K (kcal/mol): -1469.836921024
Atomization enthalpy at 298.15 K (kcal/mol): -1477.540849017
Atomization free energy at 298.15 K (kcal/mol): -1367.169546025