Molecule SMILES: CC1C(O)C=C(C)C1=O
Rotational constants A, B, C (GHz): 2.33307, 1.5253, 1.00999
Dipole moment mu (Debye): 2.0235
Isotropic polarizability alpha (Bohr^3): 78.65
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0492
HOMO-LUMO gap (Hartree): 0.19
Electronic spatial extent r2 (Bohr^2): 1202.051
Zero-point vibrational energy (Hartree): 0.15801
Internal energy at 0 K (Hartree): -423.070763
Internal energy at 298.15 K (Hartree): -423.061235
Enthalpy at 298.15 K (Hartree): -423.060291
Free energy at 298.15 K (Hartree): -423.105679
Heat capacity at 298.15 K (cal/mol K): 34.623
Atomization energy at 0 K (kcal/mol): -1889.7251557391
Atomization energy at 298.15 K (kcal/mol): -1900.633144686
Atomization enthalpy at 298.15 K (kcal/mol): -1911.302052704
Atomization free energy at 298.15 K (kcal/mol): -1762.124338134