Molecule SMILES: CCC(C)C(O)C(N)=O
Rotational constants A, B, C (GHz): 2.15222, 1.09366, 0.9633
Dipole moment mu (Debye): 3.8684
Isotropic polarizability alpha (Bohr^3): 78.41
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2756
Electronic spatial extent r2 (Bohr^2): 1394.4091
Zero-point vibrational energy (Hartree): 0.191959
Internal energy at 0 K (Hartree): -441.531414
Internal energy at 298.15 K (Hartree): -441.5203
Enthalpy at 298.15 K (Hartree): -441.519356
Free energy at 298.15 K (Hartree): -441.567973
Heat capacity at 298.15 K (cal/mol K): 40.138
Atomization energy at 0 K (kcal/mol): -2029.4983929261
Atomization energy at 298.15 K (kcal/mol): -2042.0761833221
Atomization enthalpy at 298.15 K (kcal/mol): -2054.5240793551
Atomization free energy at 298.15 K (kcal/mol): -1882.564023031