Molecule SMILES: CC1NC(=O)C2COC12
Rotational constants A, B, C (GHz): 2.4018, 1.79879, 1.19674
Dipole moment mu (Debye): 2.8988
Isotropic polarizability alpha (Bohr^3): 71.85
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0233
HOMO-LUMO gap (Hartree): 0.2657
Electronic spatial extent r2 (Bohr^2): 1048.636
Zero-point vibrational energy (Hartree): 0.149501
Internal energy at 0 K (Hartree): -439.115592
Internal energy at 298.15 K (Hartree): -439.107734
Enthalpy at 298.15 K (Hartree): -439.10679
Free energy at 298.15 K (Hartree): -439.148131
Heat capacity at 298.15 K (cal/mol K): 29.936
Atomization energy at 0 K (kcal/mol): -1769.251585356
Atomization energy at 298.15 K (kcal/mol): -1780.31833408
Atomization enthalpy at 298.15 K (kcal/mol): -1790.394246093
Atomization free energy at 298.15 K (kcal/mol): -1646.536552825