Molecule SMILES: CC1C2C(O)C2C1(C)O
Rotational constants A, B, C (GHz): 2.13631, 1.5342, 1.40369
Dipole moment mu (Debye): 1.6768
Isotropic polarizability alpha (Bohr^3): 78.12
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.068
HOMO-LUMO gap (Hartree): 0.3062
Electronic spatial extent r2 (Bohr^2): 1091.858
Zero-point vibrational energy (Hartree): 0.180498
Internal energy at 0 K (Hartree): -424.193175
Internal energy at 298.15 K (Hartree): -424.183672
Enthalpy at 298.15 K (Hartree): -424.182728
Free energy at 298.15 K (Hartree): -424.226344
Heat capacity at 298.15 K (cal/mol K): 37.307
Atomization energy at 0 K (kcal/mol): -1966.1971675331
Atomization energy at 298.15 K (kcal/mol): -1978.897949693
Atomization enthalpy at 298.15 K (kcal/mol): -1990.752849721
Atomization free energy at 298.15 K (kcal/mol): -1824.129129933