Molecule SMILES: CC(C)CC(O)C(N)=O
Rotational constants A, B, C (GHz): 2.87206, 0.8295, 0.78074
Dipole moment mu (Debye): 3.8351
Isotropic polarizability alpha (Bohr^3): 79.34
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.2785
Electronic spatial extent r2 (Bohr^2): 1599.2642
Zero-point vibrational energy (Hartree): 0.191666
Internal energy at 0 K (Hartree): -441.532334
Internal energy at 298.15 K (Hartree): -441.521166
Enthalpy at 298.15 K (Hartree): -441.520222
Free energy at 298.15 K (Hartree): -441.56954
Heat capacity at 298.15 K (cal/mol K): 40.198
Atomization energy at 0 K (kcal/mol): -2030.0757012061
Atomization energy at 298.15 K (kcal/mol): -2042.619606116
Atomization enthalpy at 298.15 K (kcal/mol): -2055.067502149
Atomization free energy at 298.15 K (kcal/mol): -1883.5473296341