Molecule SMILES: OC12CC(=O)C1C=CC2
Rotational constants A, B, C (GHz): 2.46145, 1.72261, 1.26428
Dipole moment mu (Debye): 3.4256
Isotropic polarizability alpha (Bohr^3): 73.52
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): -0.0228
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 1013.7362
Zero-point vibrational energy (Hartree): 0.135342
Internal energy at 0 K (Hartree): -421.842452
Internal energy at 298.15 K (Hartree): -421.834682
Enthalpy at 298.15 K (Hartree): -421.833738
Free energy at 298.15 K (Hartree): -421.874772
Heat capacity at 298.15 K (cal/mol K): 30.484
Atomization energy at 0 K (kcal/mol): -1746.800568354
Atomization energy at 298.15 K (kcal/mol): -1757.0346126351
Atomization enthalpy at 298.15 K (kcal/mol): -1766.517528643
Atomization free energy at 298.15 K (kcal/mol): -1630.9416991571