Molecule SMILES: CC12CC1C(CO)C2O
Rotational constants A, B, C (GHz): 3.13873, 1.20579, 1.04329
Dipole moment mu (Debye): 2.0627
Isotropic polarizability alpha (Bohr^3): 78.63
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.061
HOMO-LUMO gap (Hartree): 0.2984
Electronic spatial extent r2 (Bohr^2): 1232.5196
Zero-point vibrational energy (Hartree): 0.182107
Internal energy at 0 K (Hartree): -424.194899
Internal energy at 298.15 K (Hartree): -424.185638
Enthalpy at 298.15 K (Hartree): -424.184694
Free energy at 298.15 K (Hartree): -424.228405
Heat capacity at 298.15 K (cal/mol K): 35.755
Atomization energy at 0 K (kcal/mol): -1967.2789930491
Atomization energy at 298.15 K (kcal/mol): -1980.1316323871
Atomization enthalpy at 298.15 K (kcal/mol): -1991.986532415
Atomization free energy at 298.15 K (kcal/mol): -1825.4224259821