Molecule SMILES: CC(=O)C1C=CC2CC12
Rotational constants A, B, C (GHz): 3.2319, 1.34553, 1.09737
Dipole moment mu (Debye): 2.3491
Isotropic polarizability alpha (Bohr^3): 80.61
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): -0.0132
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 1148.6259
Zero-point vibrational energy (Hartree): 0.159013
Internal energy at 0 K (Hartree): -385.904949
Internal energy at 298.15 K (Hartree): -385.896553
Enthalpy at 298.15 K (Hartree): -385.895609
Free energy at 298.15 K (Hartree): -385.938762
Heat capacity at 298.15 K (cal/mol K): 31.816
Atomization energy at 0 K (kcal/mol): -1922.351231176
Atomization energy at 298.15 K (kcal/mol): -1933.97018782
Atomization enthalpy at 298.15 K (kcal/mol): -1944.639095838
Atomization free energy at 298.15 K (kcal/mol): -1794.314294816