Molecule SMILES: CNC(=O)C(=O)COC
Rotational constants A, B, C (GHz): 4.64551, 0.75478, 0.65731
Dipole moment mu (Debye): 0.8673
Isotropic polarizability alpha (Bohr^3): 72.37
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0615
HOMO-LUMO gap (Hartree): 0.1799
Electronic spatial extent r2 (Bohr^2): 1701.1049
Zero-point vibrational energy (Hartree): 0.144615
Internal energy at 0 K (Hartree): -476.252231
Internal energy at 298.15 K (Hartree): -476.241655
Enthalpy at 298.15 K (Hartree): -476.240711
Free energy at 298.15 K (Hartree): -476.289112
Heat capacity at 298.15 K (cal/mol K): 35.179
Atomization energy at 0 K (kcal/mol): -1718.317934844
Atomization energy at 298.15 K (kcal/mol): -1727.678486597
Atomization enthalpy at 298.15 K (kcal/mol): -1737.75439861
Atomization free energy at 298.15 K (kcal/mol): -1598.071522719