Molecule SMILES: CC(C)(O)C1CC2OC12
Rotational constants A, B, C (GHz): 2.90923, 1.3341, 1.21524
Dipole moment mu (Debye): 2.9162
Isotropic polarizability alpha (Bohr^3): 77.37
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.071
HOMO-LUMO gap (Hartree): 0.3201
Electronic spatial extent r2 (Bohr^2): 1138.2468
Zero-point vibrational energy (Hartree): 0.180709
Internal energy at 0 K (Hartree): -424.193881
Internal energy at 298.15 K (Hartree): -424.184851
Enthalpy at 298.15 K (Hartree): -424.183907
Free energy at 298.15 K (Hartree): -424.227021
Heat capacity at 298.15 K (cal/mol K): 35.652
Atomization energy at 0 K (kcal/mol): -1966.640188887
Atomization energy at 298.15 K (kcal/mol): -1979.637782804
Atomization enthalpy at 298.15 K (kcal/mol): -1991.492682832
Atomization free energy at 298.15 K (kcal/mol): -1824.553953526