Molecule SMILES: CC(C)(C)C(=O)NC
Rotational constants A, B, C (GHz): 3.09803, 1.43581, 1.26212
Dipole moment mu (Debye): 3.3107
Isotropic polarizability alpha (Bohr^3): 75.92
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.039
HOMO-LUMO gap (Hartree): 0.2767
Electronic spatial extent r2 (Bohr^2): 1109.3793
Zero-point vibrational energy (Hartree): 0.186424
Internal energy at 0 K (Hartree): -366.309192
Internal energy at 298.15 K (Hartree): -366.298939
Enthalpy at 298.15 K (Hartree): -366.297994
Free energy at 298.15 K (Hartree): -366.34438
Heat capacity at 298.15 K (cal/mol K): 36.966
Atomization energy at 0 K (kcal/mol): -1930.575991639
Atomization energy at 298.15 K (kcal/mol): -1942.80551454
Atomization enthalpy at 298.15 K (kcal/mol): -1954.660414568
Atomization free energy at 298.15 K (kcal/mol): -1792.164448982