Molecule SMILES: CC1C2OC2CC1O
Rotational constants A, B, C (GHz): 2.90115, 2.28278, 1.75879
Dipole moment mu (Debye): 2.6044
Isotropic polarizability alpha (Bohr^3): 66.32
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): 0.0822
HOMO-LUMO gap (Hartree): 0.3384
Electronic spatial extent r2 (Bohr^2): 826.5047
Zero-point vibrational energy (Hartree): 0.154908
Internal energy at 0 K (Hartree): -384.939528
Internal energy at 298.15 K (Hartree): -384.93232
Enthalpy at 298.15 K (Hartree): -384.931375
Free energy at 298.15 K (Hartree): -384.970536
Heat capacity at 298.15 K (cal/mol K): 28.599
Atomization energy at 0 K (kcal/mol): -1711.2220630721
Atomization energy at 298.15 K (kcal/mol): -1722.696692646
Atomization enthalpy at 298.15 K (kcal/mol): -1732.772604659
Atomization free energy at 298.15 K (kcal/mol): -1590.2960587