Molecule SMILES: CC1OC1C(=O)OC=N
Rotational constants A, B, C (GHz): 4.24943, 0.83978, 0.80945
Dipole moment mu (Debye): 1.6178
Isotropic polarizability alpha (Bohr^3): 70.31
HOMO energy (Hartree): -0.2804
LUMO energy (Hartree): -0.0396
HOMO-LUMO gap (Hartree): 0.2408
Electronic spatial extent r2 (Bohr^2): 1443.05
Zero-point vibrational energy (Hartree): 0.121962
Internal energy at 0 K (Hartree): -475.030848
Internal energy at 298.15 K (Hartree): -475.021748
Enthalpy at 298.15 K (Hartree): -475.020804
Free energy at 298.15 K (Hartree): -475.065717
Heat capacity at 298.15 K (cal/mol K): 31.583
Atomization energy at 0 K (kcal/mol): -1579.7407298111
Atomization energy at 298.15 K (kcal/mol): -1588.25037936
Atomization enthalpy at 298.15 K (kcal/mol): -1597.140299363
Atomization free energy at 298.15 K (kcal/mol): -1471.60273135