Molecule SMILES: CC1=CC2CC2(CO)C1
Rotational constants A, B, C (GHz): 2.747, 1.23277, 1.03092
Dipole moment mu (Debye): 1.3181
Isotropic polarizability alpha (Bohr^3): 84.46
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.2438
Electronic spatial extent r2 (Bohr^2): 1262.1609
Zero-point vibrational energy (Hartree): 0.182622
Internal energy at 0 K (Hartree): -387.094313
Internal energy at 298.15 K (Hartree): -387.085391
Enthalpy at 298.15 K (Hartree): -387.084447
Free energy at 298.15 K (Hartree): -387.127646
Heat capacity at 298.15 K (cal/mol K): 34.678
Atomization energy at 0 K (kcal/mol): -2040.8362255381
Atomization energy at 298.15 K (kcal/mol): -2053.9022179361
Atomization enthalpy at 298.15 K (kcal/mol): -2065.757117964
Atomization free energy at 298.15 K (kcal/mol): -1899.1271230861