Molecule SMILES: OC1(C#N)C2OC2C1=O
Rotational constants A, B, C (GHz): 2.4677, 1.58441, 1.37908
Dipole moment mu (Debye): 2.1684
Isotropic polarizability alpha (Bohr^3): 59.64
HOMO energy (Hartree): -0.2672
LUMO energy (Hartree): -0.0701
HOMO-LUMO gap (Hartree): 0.1971
Electronic spatial extent r2 (Bohr^2): 943.0006
Zero-point vibrational energy (Hartree): 0.074849
Internal energy at 0 K (Hartree): -472.581497
Internal energy at 298.15 K (Hartree): -472.573522
Enthalpy at 298.15 K (Hartree): -472.572577
Free energy at 298.15 K (Hartree): -472.614245
Heat capacity at 298.15 K (cal/mol K): 28.303
Atomization energy at 0 K (kcal/mol): -1298.4541729801
Atomization energy at 298.15 K (kcal/mol): -1304.115559178
Atomization enthalpy at 298.15 K (kcal/mol): -1310.632867652
Atomization free energy at 298.15 K (kcal/mol): -1215.727151474