Molecule SMILES: CC1OCC=C1C(C)=O
Rotational constants A, B, C (GHz): 2.65726, 1.34741, 0.95914
Dipole moment mu (Debye): 3.2533
Isotropic polarizability alpha (Bohr^3): 79.77
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0575
HOMO-LUMO gap (Hartree): 0.1836
Electronic spatial extent r2 (Bohr^2): 1245.6273
Zero-point vibrational energy (Hartree): 0.15745
Internal energy at 0 K (Hartree): -423.059526
Internal energy at 298.15 K (Hartree): -423.050141
Enthalpy at 298.15 K (Hartree): -423.049197
Free energy at 298.15 K (Hartree): -423.094332
Heat capacity at 298.15 K (cal/mol K): 33.636
Atomization energy at 0 K (kcal/mol): -1882.6738371061
Atomization energy at 298.15 K (kcal/mol): -1893.6715598401
Atomization enthalpy at 298.15 K (kcal/mol): -1904.340467858
Atomization free energy at 298.15 K (kcal/mol): -1755.0039935111