Molecule SMILES: CC1OC11CC(C)C1
Rotational constants A, B, C (GHz): 3.71674, 1.43581, 1.27224
Dipole moment mu (Debye): 1.7925
Isotropic polarizability alpha (Bohr^3): 75.18
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.3307
Electronic spatial extent r2 (Bohr^2): 1062.4027
Zero-point vibrational energy (Hartree): 0.175632
Internal energy at 0 K (Hartree): -348.98748
Internal energy at 298.15 K (Hartree): -348.978992
Enthalpy at 298.15 K (Hartree): -348.978047
Free energy at 298.15 K (Hartree): -349.020393
Heat capacity at 298.15 K (cal/mol K): 32.109
Atomization energy at 0 K (kcal/mol): -1877.645607489
Atomization energy at 298.15 K (kcal/mol): -1890.09475854
Atomization enthalpy at 298.15 K (kcal/mol): -1901.356662563
Atomization free energy at 298.15 K (kcal/mol): -1744.800069662