Molecule SMILES: CCC1C(O)C=CC1=O
Rotational constants A, B, C (GHz): 2.11431, 1.6434, 1.00533
Dipole moment mu (Debye): 3.9502
Isotropic polarizability alpha (Bohr^3): 77.98
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.0488
HOMO-LUMO gap (Hartree): 0.1878
Electronic spatial extent r2 (Bohr^2): 1192.6321
Zero-point vibrational energy (Hartree): 0.158715
Internal energy at 0 K (Hartree): -423.058326
Internal energy at 298.15 K (Hartree): -423.049201
Enthalpy at 298.15 K (Hartree): -423.048257
Free energy at 298.15 K (Hartree): -423.092627
Heat capacity at 298.15 K (cal/mol K): 33.668
Atomization energy at 0 K (kcal/mol): -1881.9208263061
Atomization energy at 298.15 K (kcal/mol): -1893.08170138
Atomization enthalpy at 298.15 K (kcal/mol): -1903.750609398
Atomization free energy at 298.15 K (kcal/mol): -1753.934090666