Molecule SMILES: CC1OC2CC12O
Rotational constants A, B, C (GHz): 3.85519, 2.73623, 2.13057
Dipole moment mu (Debye): 2.2121
Isotropic polarizability alpha (Bohr^3): 56.74
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0726
HOMO-LUMO gap (Hartree): 0.3012
Electronic spatial extent r2 (Bohr^2): 670.6649
Zero-point vibrational energy (Hartree): 0.123708
Internal energy at 0 K (Hartree): -345.605635
Internal energy at 298.15 K (Hartree): -345.598793
Enthalpy at 298.15 K (Hartree): -345.597849
Free energy at 298.15 K (Hartree): -345.635909
Heat capacity at 298.15 K (cal/mol K): 26.014
Atomization energy at 0 K (kcal/mol): -1405.8918713971
Atomization energy at 298.15 K (kcal/mol): -1414.929883524
Atomization enthalpy at 298.15 K (kcal/mol): -1423.22806254
Atomization free energy at 298.15 K (kcal/mol): -1307.003355596