Molecule SMILES: CC(=NO)C1CCC1=O
Rotational constants A, B, C (GHz): 2.78845, 1.13604, 0.91102
Dipole moment mu (Debye): 2.1874
Isotropic polarizability alpha (Bohr^3): 76.72
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.2052
Electronic spatial extent r2 (Bohr^2): 1298.7332
Zero-point vibrational energy (Hartree): 0.144891
Internal energy at 0 K (Hartree): -439.058328
Internal energy at 298.15 K (Hartree): -439.048823
Enthalpy at 298.15 K (Hartree): -439.047879
Free energy at 298.15 K (Hartree): -439.093564
Heat capacity at 298.15 K (cal/mol K): 34.144
Atomization energy at 0 K (kcal/mol): -1733.3179099801
Atomization energy at 298.15 K (kcal/mol): -1743.351151381
Atomization enthalpy at 298.15 K (kcal/mol): -1753.427063394
Atomization free energy at 298.15 K (kcal/mol): -1612.295269222