Molecule SMILES: CCCNC(=O)COC
Rotational constants A, B, C (GHz): 6.11072, 0.54516, 0.52435
Dipole moment mu (Debye): 4.2066
Isotropic polarizability alpha (Bohr^3): 82.39
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0307
HOMO-LUMO gap (Hartree): 0.2732
Electronic spatial extent r2 (Bohr^2): 2197.1151
Zero-point vibrational energy (Hartree): 0.19163
Internal energy at 0 K (Hartree): -441.505356
Internal energy at 298.15 K (Hartree): -441.493896
Enthalpy at 298.15 K (Hartree): -441.492952
Free energy at 298.15 K (Hartree): -441.544828
Heat capacity at 298.15 K (cal/mol K): 38.582
Atomization energy at 0 K (kcal/mol): -2013.1467634041
Atomization energy at 298.15 K (kcal/mol): -2025.507435686
Atomization enthalpy at 298.15 K (kcal/mol): -2037.955331719
Atomization free energy at 298.15 K (kcal/mol): -1868.040327226