Molecule SMILES: CC(C)(C)C(=O)N
Rotational constants A, B, C (GHz): 3.26136, 2.33804, 1.95343
Dipole moment mu (Debye): 3.3918
Isotropic polarizability alpha (Bohr^3): 63.51
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0359
HOMO-LUMO gap (Hartree): 0.2747
Electronic spatial extent r2 (Bohr^2): 777.3008
Zero-point vibrational energy (Hartree): 0.157531
Internal energy at 0 K (Hartree): -327.02501
Internal energy at 298.15 K (Hartree): -327.015844
Enthalpy at 298.15 K (Hartree): -327.014899
Free energy at 298.15 K (Hartree): -327.058801
Heat capacity at 298.15 K (cal/mol K): 32.795
Atomization energy at 0 K (kcal/mol): -1656.4398998631
Atomization energy at 298.15 K (kcal/mol): -1666.6852393061
Atomization enthalpy at 298.15 K (kcal/mol): -1676.761778828
Atomization free energy at 298.15 K (kcal/mol): -1539.6498073101