Molecule SMILES: CC1C2C1C(O)C2C
Rotational constants A, B, C (GHz): 3.30585, 1.65097, 1.39097
Dipole moment mu (Debye): 1.5874
Isotropic polarizability alpha (Bohr^3): 74.75
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0708
HOMO-LUMO gap (Hartree): 0.3129
Electronic spatial extent r2 (Bohr^2): 994.352
Zero-point vibrational energy (Hartree): 0.176654
Internal energy at 0 K (Hartree): -348.974811
Internal energy at 298.15 K (Hartree): -348.966409
Enthalpy at 298.15 K (Hartree): -348.965465
Free energy at 298.15 K (Hartree): -349.007081
Heat capacity at 298.15 K (cal/mol K): 32.397
Atomization energy at 0 K (kcal/mol): -1869.695695968
Atomization energy at 298.15 K (kcal/mol): -1882.1988127931
Atomization enthalpy at 298.15 K (kcal/mol): -1893.461344325
Atomization free energy at 298.15 K (kcal/mol): -1736.4466698541