Molecule SMILES: CC1(C)OCC11CO1
Rotational constants A, B, C (GHz): 2.89022, 1.9358, 1.74717
Dipole moment mu (Debye): 1.6694
Isotropic polarizability alpha (Bohr^3): 67.37
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0803
HOMO-LUMO gap (Hartree): 0.3299
Electronic spatial extent r2 (Bohr^2): 873.1768
Zero-point vibrational energy (Hartree): 0.151351
Internal energy at 0 K (Hartree): -384.907018
Internal energy at 298.15 K (Hartree): -384.898721
Enthalpy at 298.15 K (Hartree): -384.897777
Free energy at 298.15 K (Hartree): -384.939408
Heat capacity at 298.15 K (cal/mol K): 30.955
Atomization energy at 0 K (kcal/mol): -1690.8217454821
Atomization energy at 298.15 K (kcal/mol): -1701.613017755
Atomization enthalpy at 298.15 K (kcal/mol): -1711.689557277
Atomization free energy at 298.15 K (kcal/mol): -1570.762958548