Molecule SMILES: CCC1C=CC(=O)C1=O
Rotational constants A, B, C (GHz): 3.19285, 1.18212, 0.90967
Dipole moment mu (Debye): 5.0836
Isotropic polarizability alpha (Bohr^3): 76.18
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): -0.0929
HOMO-LUMO gap (Hartree): 0.1382
Electronic spatial extent r2 (Bohr^2): 1267.6784
Zero-point vibrational energy (Hartree): 0.135299
Internal energy at 0 K (Hartree): -421.870525
Internal energy at 298.15 K (Hartree): -421.861938
Enthalpy at 298.15 K (Hartree): -421.860994
Free energy at 298.15 K (Hartree): -421.904443
Heat capacity at 298.15 K (cal/mol K): 31.173
Atomization energy at 0 K (kcal/mol): -1764.4166285111
Atomization energy at 298.15 K (kcal/mol): -1774.1379979391
Atomization enthalpy at 298.15 K (kcal/mol): -1783.620913947
Atomization free energy at 298.15 K (kcal/mol): -1649.5605186961