Molecule SMILES: CC(C)C(=NO)CC=O
Rotational constants A, B, C (GHz): 2.03663, 1.16281, 0.88192
Dipole moment mu (Debye): 2.2716
Isotropic polarizability alpha (Bohr^3): 79.31
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.0326
HOMO-LUMO gap (Hartree): 0.2118
Electronic spatial extent r2 (Bohr^2): 1383.534
Zero-point vibrational energy (Hartree): 0.167071
Internal energy at 0 K (Hartree): -440.259315
Internal energy at 298.15 K (Hartree): -440.24861
Enthalpy at 298.15 K (Hartree): -440.247666
Free energy at 298.15 K (Hartree): -440.29618
Heat capacity at 298.15 K (cal/mol K): 37.788
Atomization energy at 0 K (kcal/mol): -1859.0964414491
Atomization energy at 298.15 K (kcal/mol): -1870.1537775381
Atomization enthalpy at 298.15 K (kcal/mol): -1881.415681561
Atomization free energy at 298.15 K (kcal/mol): -1725.7250510801