Molecule SMILES: CC1(O)C2CC1C(O)C2
Rotational constants A, B, C (GHz): 2.47263, 1.70511, 1.37494
Dipole moment mu (Debye): 3.2284
Isotropic polarizability alpha (Bohr^3): 77.4
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0617
HOMO-LUMO gap (Hartree): 0.3009
Electronic spatial extent r2 (Bohr^2): 1038.312
Zero-point vibrational energy (Hartree): 0.183588
Internal energy at 0 K (Hartree): -424.219878
Internal energy at 298.15 K (Hartree): -424.211626
Enthalpy at 298.15 K (Hartree): -424.210682
Free energy at 298.15 K (Hartree): -424.25178
Heat capacity at 298.15 K (cal/mol K): 34.231
Atomization energy at 0 K (kcal/mol): -1982.9535403601
Atomization energy at 298.15 K (kcal/mol): -1996.4393362791
Atomization enthalpy at 298.15 K (kcal/mol): -2008.294236307
Atomization free energy at 298.15 K (kcal/mol): -1840.090448857