Molecule SMILES: CC(CO)C(C)C(N)=O
Rotational constants A, B, C (GHz): 2.11155, 1.12695, 0.87405
Dipole moment mu (Debye): 3.0046
Isotropic polarizability alpha (Bohr^3): 78.54
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0314
HOMO-LUMO gap (Hartree): 0.2767
Electronic spatial extent r2 (Bohr^2): 1423.4064
Zero-point vibrational energy (Hartree): 0.191719
Internal energy at 0 K (Hartree): -441.523523
Internal energy at 298.15 K (Hartree): -441.512047
Enthalpy at 298.15 K (Hartree): -441.511103
Free energy at 298.15 K (Hartree): -441.560804
Heat capacity at 298.15 K (cal/mol K): 40.694
Atomization energy at 0 K (kcal/mol): -2024.5467194071
Atomization energy at 298.15 K (kcal/mol): -2036.897351545
Atomization enthalpy at 298.15 K (kcal/mol): -2049.345247578
Atomization free energy at 298.15 K (kcal/mol): -1878.0654110101