Molecule SMILES: CC(C)C1NC1C(C)=O
Rotational constants A, B, C (GHz): 2.62295, 1.05803, 0.93939
Dipole moment mu (Debye): 3.6531
Isotropic polarizability alpha (Bohr^3): 84.03
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0166
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 1407.872
Zero-point vibrational energy (Hartree): 0.19157
Internal energy at 0 K (Hartree): -404.351749
Internal energy at 298.15 K (Hartree): -404.341177
Enthalpy at 298.15 K (Hartree): -404.340233
Free energy at 298.15 K (Hartree): -404.387803
Heat capacity at 298.15 K (cal/mol K): 38.225
Atomization energy at 0 K (kcal/mol): -2053.432841204
Atomization energy at 298.15 K (kcal/mol): -2066.3513689871
Atomization enthalpy at 298.15 K (kcal/mol): -2078.79926502
Atomization free energy at 298.15 K (kcal/mol): -1906.4376029361