Molecule SMILES: CC1(CO)C=CC2CC12
Rotational constants A, B, C (GHz): 2.98231, 1.31234, 1.18487
Dipole moment mu (Debye): 1.4843
Isotropic polarizability alpha (Bohr^3): 83.1
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2488
Electronic spatial extent r2 (Bohr^2): 1148.7985
Zero-point vibrational energy (Hartree): 0.182564
Internal energy at 0 K (Hartree): -387.082591
Internal energy at 298.15 K (Hartree): -387.073734
Enthalpy at 298.15 K (Hartree): -387.07279
Free energy at 298.15 K (Hartree): -387.115569
Heat capacity at 298.15 K (cal/mol K): 34.752
Atomization energy at 0 K (kcal/mol): -2033.48056504
Atomization energy at 298.15 K (kcal/mol): -2046.587345523
Atomization enthalpy at 298.15 K (kcal/mol): -2058.442245551
Atomization free energy at 298.15 K (kcal/mol): -1891.548696893