Molecule SMILES: CC1C(O)C2CC1(O)C2
Rotational constants A, B, C (GHz): 2.38144, 1.74239, 1.26881
Dipole moment mu (Debye): 0.6868
Isotropic polarizability alpha (Bohr^3): 77.44
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): 0.0701
HOMO-LUMO gap (Hartree): 0.3263
Electronic spatial extent r2 (Bohr^2): 1062.3594
Zero-point vibrational energy (Hartree): 0.183011
Internal energy at 0 K (Hartree): -424.218
Internal energy at 298.15 K (Hartree): -424.209402
Enthalpy at 298.15 K (Hartree): -424.208458
Free energy at 298.15 K (Hartree): -424.250368
Heat capacity at 298.15 K (cal/mol K): 34.805
Atomization energy at 0 K (kcal/mol): -1981.7750784581
Atomization energy at 298.15 K (kcal/mol): -1995.043756263
Atomization enthalpy at 298.15 K (kcal/mol): -2006.898656291
Atomization free energy at 298.15 K (kcal/mol): -1839.204406149