Molecule SMILES: CC1OC2CC1(C)C2
Rotational constants A, B, C (GHz): 2.63548, 2.5382, 1.71004
Dipole moment mu (Debye): 1.6183
Isotropic polarizability alpha (Bohr^3): 74.21
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0842
HOMO-LUMO gap (Hartree): 0.318
Electronic spatial extent r2 (Bohr^2): 863.1357
Zero-point vibrational energy (Hartree): 0.177741
Internal energy at 0 K (Hartree): -348.996208
Internal energy at 298.15 K (Hartree): -348.988701
Enthalpy at 298.15 K (Hartree): -348.987756
Free energy at 298.15 K (Hartree): -349.027273
Heat capacity at 298.15 K (cal/mol K): 30.296
Atomization energy at 0 K (kcal/mol): -1883.1225060411
Atomization energy at 298.15 K (kcal/mol): -1896.187243421
Atomization enthalpy at 298.15 K (kcal/mol): -1907.449147444
Atomization free energy at 298.15 K (kcal/mol): -1749.117331582