Molecule SMILES: CC(O)C(=O)NC1CC1
Rotational constants A, B, C (GHz): 3.65325, 0.87953, 0.78596
Dipole moment mu (Debye): 4.1189
Isotropic polarizability alpha (Bohr^3): 76.38
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.2713
Electronic spatial extent r2 (Bohr^2): 1508.7955
Zero-point vibrational energy (Hartree): 0.169638
Internal energy at 0 K (Hartree): -440.304048
Internal energy at 298.15 K (Hartree): -440.294148
Enthalpy at 298.15 K (Hartree): -440.293204
Free energy at 298.15 K (Hartree): -440.340001
Heat capacity at 298.15 K (cal/mol K): 35.955
Atomization energy at 0 K (kcal/mol): -1887.1668015461
Atomization energy at 298.15 K (kcal/mol): -1898.7292823801
Atomization enthalpy at 298.15 K (kcal/mol): -1909.991186403
Atomization free energy at 298.15 K (kcal/mol): -1753.223122969