Molecule SMILES: O=COC(C=O)C1CN1
Rotational constants A, B, C (GHz): 2.29425, 1.29099, 0.93281
Dipole moment mu (Debye): 3.8941
Isotropic polarizability alpha (Bohr^3): 67.38
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): -0.0532
HOMO-LUMO gap (Hartree): 0.2072
Electronic spatial extent r2 (Bohr^2): 1233.989
Zero-point vibrational energy (Hartree): 0.122173
Internal energy at 0 K (Hartree): -475.010738
Internal energy at 298.15 K (Hartree): -475.00177
Enthalpy at 298.15 K (Hartree): -475.000826
Free energy at 298.15 K (Hartree): -475.045492
Heat capacity at 298.15 K (cal/mol K): 30.854
Atomization energy at 0 K (kcal/mol): -1567.1215238211
Atomization energy at 298.15 K (kcal/mol): -1575.7140045581
Atomization enthalpy at 298.15 K (kcal/mol): -1584.6039245611
Atomization free energy at 298.15 K (kcal/mol): -1458.9113618251