Molecule SMILES: CC(O)C(C)CC(N)=O
Rotational constants A, B, C (GHz): 2.92578, 0.85129, 0.76148
Dipole moment mu (Debye): 2.074
Isotropic polarizability alpha (Bohr^3): 79.01
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.036
HOMO-LUMO gap (Hartree): 0.2801
Electronic spatial extent r2 (Bohr^2): 1586.4792
Zero-point vibrational energy (Hartree): 0.191417
Internal energy at 0 K (Hartree): -441.529844
Internal energy at 298.15 K (Hartree): -441.518568
Enthalpy at 298.15 K (Hartree): -441.517624
Free energy at 298.15 K (Hartree): -441.567088
Heat capacity at 298.15 K (cal/mol K): 40.699
Atomization energy at 0 K (kcal/mol): -2028.5132037961
Atomization energy at 298.15 K (kcal/mol): -2040.9893377341
Atomization enthalpy at 298.15 K (kcal/mol): -2053.437233767
Atomization free energy at 298.15 K (kcal/mol): -1882.0086775661