Molecule SMILES: OC(C#N)C1OCC1=O
Rotational constants A, B, C (GHz): 3.31419, 1.09276, 1.02316
Dipole moment mu (Debye): 3.2302
Isotropic polarizability alpha (Bohr^3): 62.96
HOMO energy (Hartree): -0.2836
LUMO energy (Hartree): -0.0581
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 1160.5026
Zero-point vibrational energy (Hartree): 0.099045
Internal energy at 0 K (Hartree): -473.813569
Internal energy at 298.15 K (Hartree): -473.805147
Enthalpy at 298.15 K (Hartree): -473.804203
Free energy at 298.15 K (Hartree): -473.847397
Heat capacity at 298.15 K (cal/mol K): 29.649
Atomization energy at 0 K (kcal/mol): -1443.738821714
Atomization energy at 298.15 K (kcal/mol): -1450.896816877
Atomization enthalpy at 298.15 K (kcal/mol): -1458.60074487
Atomization free energy at 298.15 K (kcal/mol): -1348.318548156