Molecule SMILES: CC(C)C1NC1C=O
Rotational constants A, B, C (GHz): 3.35735, 1.30591, 1.05151
Dipole moment mu (Debye): 3.1313
Isotropic polarizability alpha (Bohr^3): 73.07
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.0266
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1160.0386
Zero-point vibrational energy (Hartree): 0.163658
Internal energy at 0 K (Hartree): -365.053346
Internal energy at 298.15 K (Hartree): -365.044308
Enthalpy at 298.15 K (Hartree): -365.043363
Free energy at 298.15 K (Hartree): -365.087311
Heat capacity at 298.15 K (cal/mol K): 32.604
Atomization energy at 0 K (kcal/mol): -1770.372943939
Atomization energy at 298.15 K (kcal/mol): -1781.587784787
Atomization enthalpy at 298.15 K (kcal/mol): -1792.256692805
Atomization free energy at 298.15 K (kcal/mol): -1644.5649195471