Molecule SMILES: CC1OC2CC(O)C12
Rotational constants A, B, C (GHz): 2.85823, 2.23225, 1.57087
Dipole moment mu (Debye): 0.6285
Isotropic polarizability alpha (Bohr^3): 66.67
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0586
HOMO-LUMO gap (Hartree): 0.3009
Electronic spatial extent r2 (Bohr^2): 862.9609
Zero-point vibrational energy (Hartree): 0.15374
Internal energy at 0 K (Hartree): -384.901947
Internal energy at 298.15 K (Hartree): -384.894321
Enthalpy at 298.15 K (Hartree): -384.893377
Free energy at 298.15 K (Hartree): -384.933787
Heat capacity at 298.15 K (cal/mol K): 29.306
Atomization energy at 0 K (kcal/mol): -1687.6396473431
Atomization energy at 298.15 K (kcal/mol): -1698.851978155
Atomization enthalpy at 298.15 K (kcal/mol): -1708.928517677
Atomization free energy at 298.15 K (kcal/mol): -1567.235730459