Molecule SMILES: CCN(C=O)C(C)C
Rotational constants A, B, C (GHz): 2.42949, 1.60034, 1.30244
Dipole moment mu (Debye): 3.6951
Isotropic polarizability alpha (Bohr^3): 75.92
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.2706
Electronic spatial extent r2 (Bohr^2): 1095.4123
Zero-point vibrational energy (Hartree): 0.187311
Internal energy at 0 K (Hartree): -366.29868
Internal energy at 298.15 K (Hartree): -366.288904
Enthalpy at 298.15 K (Hartree): -366.28796
Free energy at 298.15 K (Hartree): -366.333053
Heat capacity at 298.15 K (cal/mol K): 35.272
Atomization energy at 0 K (kcal/mol): -1923.979617031
Atomization energy at 298.15 K (kcal/mol): -1936.508461725
Atomization enthalpy at 298.15 K (kcal/mol): -1948.363989262
Atomization free energy at 298.15 K (kcal/mol): -1785.056654539