Molecule SMILES: O=C1CC2C=CC(=O)C12
Rotational constants A, B, C (GHz): 2.49731, 1.84808, 1.20482
Dipole moment mu (Debye): 5.1762
Isotropic polarizability alpha (Bohr^3): 72.31
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.062
HOMO-LUMO gap (Hartree): 0.1822
Electronic spatial extent r2 (Bohr^2): 989.5626
Zero-point vibrational energy (Hartree): 0.113014
Internal energy at 0 K (Hartree): -420.665797
Internal energy at 298.15 K (Hartree): -420.658708
Enthalpy at 298.15 K (Hartree): -420.657763
Free energy at 298.15 K (Hartree): -420.697823
Heat capacity at 298.15 K (cal/mol K): 27.138
Atomization energy at 0 K (kcal/mol): -1636.2905858731
Atomization energy at 298.15 K (kcal/mol): -1645.1748582951
Atomization enthalpy at 298.15 K (kcal/mol): -1653.471154784
Atomization free energy at 298.15 K (kcal/mol): -1533.6181908021