Molecule SMILES: CCC(=O)N(C)C
Rotational constants A, B, C (GHz): 4.71048, 1.80699, 1.34978
Dipole moment mu (Debye): 3.3917
Isotropic polarizability alpha (Bohr^3): 66.18
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0364
HOMO-LUMO gap (Hartree): 0.27
Electronic spatial extent r2 (Bohr^2): 929.034
Zero-point vibrational energy (Hartree): 0.158348
Internal energy at 0 K (Hartree): -327.012568
Internal energy at 298.15 K (Hartree): -327.003498
Enthalpy at 298.15 K (Hartree): -327.002554
Free energy at 298.15 K (Hartree): -327.046659
Heat capacity at 298.15 K (cal/mol K): 30.697
Atomization energy at 0 K (kcal/mol): -1648.632432885
Atomization energy at 298.15 K (kcal/mol): -1658.938013192
Atomization enthalpy at 298.15 K (kcal/mol): -1669.015180223
Atomization free energy at 298.15 K (kcal/mol): -1532.030593032