Molecule SMILES: COCC(C)CC(N)=O
Rotational constants A, B, C (GHz): 4.26442, 0.6451, 0.62711
Dipole moment mu (Debye): 4.1282
Isotropic polarizability alpha (Bohr^3): 80.37
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0334
HOMO-LUMO gap (Hartree): 0.2789
Electronic spatial extent r2 (Bohr^2): 1862.5269
Zero-point vibrational energy (Hartree): 0.191178
Internal energy at 0 K (Hartree): -441.516511
Internal energy at 298.15 K (Hartree): -441.504874
Enthalpy at 298.15 K (Hartree): -441.50393
Free energy at 298.15 K (Hartree): -441.555226
Heat capacity at 298.15 K (cal/mol K): 39.687
Atomization energy at 0 K (kcal/mol): -2020.1466262991
Atomization energy at 298.15 K (kcal/mol): -2032.3962294881
Atomization enthalpy at 298.15 K (kcal/mol): -2044.844125521
Atomization free energy at 298.15 K (kcal/mol): -1874.5651658081