Molecule SMILES: NC1C(O)COC1=O
Rotational constants A, B, C (GHz): 2.77363, 2.3838, 1.5341
Dipole moment mu (Debye): 3.8591
Isotropic polarizability alpha (Bohr^3): 56.72
HOMO energy (Hartree): -0.2711
LUMO energy (Hartree): 0.002
HOMO-LUMO gap (Hartree): 0.2731
Electronic spatial extent r2 (Bohr^2): 821.0405
Zero-point vibrational energy (Hartree): 0.120779
Internal energy at 0 K (Hartree): -436.972447
Internal energy at 298.15 K (Hartree): -436.965371
Enthalpy at 298.15 K (Hartree): -436.964426
Free energy at 298.15 K (Hartree): -437.00369
Heat capacity at 298.15 K (cal/mol K): 26.794
Atomization energy at 0 K (kcal/mol): -1446.94162765
Atomization energy at 298.15 K (kcal/mol): -1455.832175162
Atomization enthalpy at 298.15 K (kcal/mol): -1464.12909916
Atomization free energy at 298.15 K (kcal/mol): -1345.65539996