Molecule SMILES: CC(=O)N(C)C
Rotational constants A, B, C (GHz): 4.91512, 3.39317, 2.0861
Dipole moment mu (Debye): 3.5335
Isotropic polarizability alpha (Bohr^3): 54.99
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0354
HOMO-LUMO gap (Hartree): 0.2696
Electronic spatial extent r2 (Bohr^2): 622.3344
Zero-point vibrational energy (Hartree): 0.129864
Internal energy at 0 K (Hartree): -287.723848
Internal energy at 298.15 K (Hartree): -287.716142
Enthalpy at 298.15 K (Hartree): -287.715198
Free energy at 298.15 K (Hartree): -287.755519
Heat capacity at 298.15 K (cal/mol K): 25.808
Atomization energy at 0 K (kcal/mol): -1371.648705267
Atomization energy at 298.15 K (kcal/mol): -1380.143922109
Atomization enthalpy at 298.15 K (kcal/mol): -1388.442728634
Atomization free energy at 298.15 K (kcal/mol): -1276.026373811