Molecule SMILES: CC1C2CC(O)C1C2=O
Rotational constants A, B, C (GHz): 2.50046, 1.56003, 1.28643
Dipole moment mu (Debye): 2.8778
Isotropic polarizability alpha (Bohr^3): 75.29
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): -0.0044
HOMO-LUMO gap (Hartree): 0.2309
Electronic spatial extent r2 (Bohr^2): 1055.6818
Zero-point vibrational energy (Hartree): 0.159825
Internal energy at 0 K (Hartree): -423.027659
Internal energy at 298.15 K (Hartree): -423.01944
Enthalpy at 298.15 K (Hartree): -423.018495
Free energy at 298.15 K (Hartree): -423.059989
Heat capacity at 298.15 K (cal/mol K): 32.22
Atomization energy at 0 K (kcal/mol): -1862.6770078031
Atomization energy at 298.15 K (kcal/mol): -1874.406406031
Atomization enthalpy at 298.15 K (kcal/mol): -1885.07468654
Atomization free energy at 298.15 K (kcal/mol): -1733.453451924