Molecule SMILES: CC(C=O)C(=O)N(C)C
Rotational constants A, B, C (GHz): 2.13624, 1.3275, 0.94851
Dipole moment mu (Debye): 1.9789
Isotropic polarizability alpha (Bohr^3): 78.49
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): -0.038
HOMO-LUMO gap (Hartree): 0.2051
Electronic spatial extent r2 (Bohr^2): 1309.8946
Zero-point vibrational energy (Hartree): 0.16786
Internal energy at 0 K (Hartree): -440.324438
Internal energy at 298.15 K (Hartree): -440.313541
Enthalpy at 298.15 K (Hartree): -440.312597
Free energy at 298.15 K (Hartree): -440.361018
Heat capacity at 298.15 K (cal/mol K): 37.255
Atomization energy at 0 K (kcal/mol): -1899.9617100561
Atomization energy at 298.15 K (kcal/mol): -1910.898564417
Atomization enthalpy at 298.15 K (kcal/mol): -1922.16046844
Atomization free energy at 298.15 K (kcal/mol): -1766.411479622