Molecule SMILES: OC1(C#N)C2OC1C2=O
Rotational constants A, B, C (GHz): 2.48769, 1.81008, 1.19413
Dipole moment mu (Debye): 2.9967
Isotropic polarizability alpha (Bohr^3): 59.68
HOMO energy (Hartree): -0.2814
LUMO energy (Hartree): -0.0502
HOMO-LUMO gap (Hartree): 0.2311
Electronic spatial extent r2 (Bohr^2): 955.2497
Zero-point vibrational energy (Hartree): 0.074913
Internal energy at 0 K (Hartree): -472.547804
Internal energy at 298.15 K (Hartree): -472.540181
Enthalpy at 298.15 K (Hartree): -472.539237
Free energy at 298.15 K (Hartree): -472.579951
Heat capacity at 298.15 K (cal/mol K): 28.052
Atomization energy at 0 K (kcal/mol): -1277.311512243
Atomization energy at 298.15 K (kcal/mol): -1283.1937816091
Atomization enthalpy at 298.15 K (kcal/mol): -1289.711717592
Atomization free energy at 298.15 K (kcal/mol): -1194.207357828