Molecule SMILES: O=C1OC2C(C#N)C12
Rotational constants A, B, C (GHz): 3.72425, 1.90998, 1.59197
Dipole moment mu (Debye): 5.9863
Isotropic polarizability alpha (Bohr^3): 55.18
HOMO energy (Hartree): -0.3035
LUMO energy (Hartree): -0.0351
HOMO-LUMO gap (Hartree): 0.2685
Electronic spatial extent r2 (Bohr^2): 774.8503
Zero-point vibrational energy (Hartree): 0.072234
Internal energy at 0 K (Hartree): -397.395925
Internal energy at 298.15 K (Hartree): -397.389676
Enthalpy at 298.15 K (Hartree): -397.388732
Free energy at 298.15 K (Hartree): -397.426657
Heat capacity at 298.15 K (cal/mol K): 22.67
Atomization energy at 0 K (kcal/mol): -1222.529976543
Atomization energy at 298.15 K (kcal/mol): -1228.385890531
Atomization enthalpy at 298.15 K (kcal/mol): -1234.311458018
Atomization free energy at 298.15 K (kcal/mol): -1147.92103897