Molecule SMILES: CC(C=O)(C=O)NC
Rotational constants A, B, C (GHz): 2.68636, 1.70424, 1.37347
Dipole moment mu (Debye): 1.8094
Isotropic polarizability alpha (Bohr^3): 65.51
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): -0.0586
HOMO-LUMO gap (Hartree): 0.1748
Electronic spatial extent r2 (Bohr^2): 971.6288
Zero-point vibrational energy (Hartree): 0.13838
Internal energy at 0 K (Hartree): -401.001186
Internal energy at 298.15 K (Hartree): -400.991682
Enthalpy at 298.15 K (Hartree): -400.990738
Free energy at 298.15 K (Hartree): -401.0356
Heat capacity at 298.15 K (cal/mol K): 32.749
Atomization energy at 0 K (kcal/mol): -1601.3088416501
Atomization energy at 298.15 K (kcal/mol): -1610.4535303071
Atomization enthalpy at 298.15 K (kcal/mol): -1619.937073824
Atomization free energy at 298.15 K (kcal/mol): -1488.897506899