Molecule SMILES: CC1=CCC2(O)CC2C1
Rotational constants A, B, C (GHz): 3.39099, 1.21555, 1.03144
Dipole moment mu (Debye): 1.099
Isotropic polarizability alpha (Bohr^3): 84.6
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.0309
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 1234.236
Zero-point vibrational energy (Hartree): 0.182775
Internal energy at 0 K (Hartree): -387.101125
Internal energy at 298.15 K (Hartree): -387.092439
Enthalpy at 298.15 K (Hartree): -387.091495
Free energy at 298.15 K (Hartree): -387.133869
Heat capacity at 298.15 K (cal/mol K): 34.611
Atomization energy at 0 K (kcal/mol): -2045.1108168461
Atomization energy at 298.15 K (kcal/mol): -2058.3249013681
Atomization enthalpy at 298.15 K (kcal/mol): -2070.179801396
Atomization free energy at 298.15 K (kcal/mol): -1903.0321115931