Molecule SMILES: CC(C)C(=O)N(C)C
Rotational constants A, B, C (GHz): 3.09554, 1.46375, 1.17803
Dipole moment mu (Debye): 3.3552
Isotropic polarizability alpha (Bohr^3): 76.85
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0347
HOMO-LUMO gap (Hartree): 0.2685
Electronic spatial extent r2 (Bohr^2): 1134.8218
Zero-point vibrational energy (Hartree): 0.186653
Internal energy at 0 K (Hartree): -366.299438
Internal energy at 298.15 K (Hartree): -366.289066
Enthalpy at 298.15 K (Hartree): -366.288122
Free energy at 298.15 K (Hartree): -366.334952
Heat capacity at 298.15 K (cal/mol K): 36.093
Atomization energy at 0 K (kcal/mol): -1924.4552688531
Atomization energy at 298.15 K (kcal/mol): -1936.610118183
Atomization enthalpy at 298.15 K (kcal/mol): -1948.46564572
Atomization free energy at 298.15 K (kcal/mol): -1786.24829413