Molecule SMILES: O=CC1CCC(=O)C=C1
Rotational constants A, B, C (GHz): 4.4899, 0.95185, 0.82249
Dipole moment mu (Debye): 0.7376
Isotropic polarizability alpha (Bohr^3): 76.97
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): -0.0678
HOMO-LUMO gap (Hartree): 0.1814
Electronic spatial extent r2 (Bohr^2): 1332.2041
Zero-point vibrational energy (Hartree): 0.135872
Internal energy at 0 K (Hartree): -421.871012
Internal energy at 298.15 K (Hartree): -421.862763
Enthalpy at 298.15 K (Hartree): -421.861819
Free energy at 298.15 K (Hartree): -421.904987
Heat capacity at 298.15 K (cal/mol K): 30.099
Atomization energy at 0 K (kcal/mol): -1764.7222253941
Atomization energy at 298.15 K (kcal/mol): -1774.655692864
Atomization enthalpy at 298.15 K (kcal/mol): -1784.1386088721
Atomization free energy at 298.15 K (kcal/mol): -1649.9018835921