Molecule SMILES: C1CN(C(=O)OC1)C=O
Rotational constants A, B, C (GHz): 3.02185, 1.45541, 1.01808
Dipole moment mu (Debye): 7.2648
Isotropic polarizability alpha (Bohr^3): 67.35
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): -0.0186
HOMO-LUMO gap (Hartree): 0.2366
Electronic spatial extent r2 (Bohr^2): 1114.5581
Zero-point vibrational energy (Hartree): 0.125356
Internal energy at 0 K (Hartree): -475.083473
Internal energy at 298.15 K (Hartree): -475.075446
Enthalpy at 298.15 K (Hartree): -475.074502
Free energy at 298.15 K (Hartree): -475.11721
Heat capacity at 298.15 K (cal/mol K): 28.686
Atomization energy at 0 K (kcal/mol): -1612.7633909361
Atomization energy at 298.15 K (kcal/mol): -1621.9463576421
Atomization enthalpy at 298.15 K (kcal/mol): -1630.836277645
Atomization free energy at 298.15 K (kcal/mol): -1503.915052287