Molecule SMILES: OC12CC1C(C=O)=CC2
Rotational constants A, B, C (GHz): 3.44646, 1.17626, 0.99928
Dipole moment mu (Debye): 4.1362
Isotropic polarizability alpha (Bohr^3): 76.93
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0565
HOMO-LUMO gap (Hartree): 0.1907
Electronic spatial extent r2 (Bohr^2): 1184.8786
Zero-point vibrational energy (Hartree): 0.135255
Internal energy at 0 K (Hartree): -421.833736
Internal energy at 298.15 K (Hartree): -421.825696
Enthalpy at 298.15 K (Hartree): -421.824752
Free energy at 298.15 K (Hartree): -421.866235
Heat capacity at 298.15 K (cal/mol K): 30.934
Atomization energy at 0 K (kcal/mol): -1741.3311999101
Atomization energy at 298.15 K (kcal/mol): -1751.395816761
Atomization enthalpy at 298.15 K (kcal/mol): -1760.878732769
Atomization free energy at 298.15 K (kcal/mol): -1625.584654824