Molecule SMILES: CC(C)(C#N)N(C)C=O
Rotational constants A, B, C (GHz): 2.35198, 1.18926, 1.09472
Dipole moment mu (Debye): 3.9104
Isotropic polarizability alpha (Bohr^3): 77.4
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.2701
Electronic spatial extent r2 (Bohr^2): 1228.6234
Zero-point vibrational energy (Hartree): 0.157185
Internal energy at 0 K (Hartree): -419.241723
Internal energy at 298.15 K (Hartree): -419.231523
Enthalpy at 298.15 K (Hartree): -419.230579
Free energy at 298.15 K (Hartree): -419.276996
Heat capacity at 298.15 K (cal/mol K): 36.602
Atomization energy at 0 K (kcal/mol): -1836.12898454
Atomization energy at 298.15 K (kcal/mol): -1846.61465993
Atomization enthalpy at 298.15 K (kcal/mol): -1857.283567948
Atomization free energy at 298.15 K (kcal/mol): -1708.391997482