Molecule SMILES: CCNC(=O)C(C)OC
Rotational constants A, B, C (GHz): 2.54616, 0.93981, 0.73926
Dipole moment mu (Debye): 3.2416
Isotropic polarizability alpha (Bohr^3): 81.24
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0373
HOMO-LUMO gap (Hartree): 0.2744
Electronic spatial extent r2 (Bohr^2): 1631.6348
Zero-point vibrational energy (Hartree): 0.191852
Internal energy at 0 K (Hartree): -441.518502
Internal energy at 298.15 K (Hartree): -441.507241
Enthalpy at 298.15 K (Hartree): -441.506296
Free energy at 298.15 K (Hartree): -441.556577
Heat capacity at 298.15 K (cal/mol K): 39.018
Atomization energy at 0 K (kcal/mol): -2021.3959967181
Atomization energy at 298.15 K (kcal/mol): -2033.881543291
Atomization enthalpy at 298.15 K (kcal/mol): -2046.328811815
Atomization free energy at 298.15 K (kcal/mol): -1875.412930467