Molecule SMILES: C1CC2(O1)C1COC21
Rotational constants A, B, C (GHz): 5.19619, 1.63054, 1.53385
Dipole moment mu (Debye): 1.4221
Isotropic polarizability alpha (Bohr^3): 64.31
HOMO energy (Hartree): -0.2155
LUMO energy (Hartree): 0.0578
HOMO-LUMO gap (Hartree): 0.2734
Electronic spatial extent r2 (Bohr^2): 858.9989
Zero-point vibrational energy (Hartree): 0.130705
Internal energy at 0 K (Hartree): -383.66041
Internal energy at 298.15 K (Hartree): -383.653681
Enthalpy at 298.15 K (Hartree): -383.652736
Free energy at 298.15 K (Hartree): -383.691569
Heat capacity at 298.15 K (cal/mol K): 25.465
Atomization energy at 0 K (kcal/mol): -1536.4156259241
Atomization energy at 298.15 K (kcal/mol): -1546.413726821
Atomization enthalpy at 298.15 K (kcal/mol): -1555.303646824
Atomization free energy at 298.15 K (kcal/mol): -1428.955337183