Molecule SMILES: CC(C)C1CN1C(C)=O
Rotational constants A, B, C (GHz): 2.39049, 1.26099, 1.08224
Dipole moment mu (Debye): 3.2372
Isotropic polarizability alpha (Bohr^3): 83.65
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.2567
Electronic spatial extent r2 (Bohr^2): 1274.2549
Zero-point vibrational energy (Hartree): 0.191942
Internal energy at 0 K (Hartree): -404.36175
Internal energy at 298.15 K (Hartree): -404.351308
Enthalpy at 298.15 K (Hartree): -404.350364
Free energy at 298.15 K (Hartree): -404.397295
Heat capacity at 298.15 K (cal/mol K): 37.875
Atomization energy at 0 K (kcal/mol): -2059.708558713
Atomization energy at 298.15 K (kcal/mol): -2072.7086626661
Atomization enthalpy at 298.15 K (kcal/mol): -2085.156558699
Atomization free energy at 298.15 K (kcal/mol): -1912.393918364