Molecule SMILES: CC1OC(C)C1CCO
Rotational constants A, B, C (GHz): 2.31909, 1.0217, 0.80393
Dipole moment mu (Debye): 2.2506
Isotropic polarizability alpha (Bohr^3): 82.1
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0744
HOMO-LUMO gap (Hartree): 0.3135
Electronic spatial extent r2 (Bohr^2): 1511.6308
Zero-point vibrational energy (Hartree): 0.203852
Internal energy at 0 K (Hartree): -425.411699
Internal energy at 298.15 K (Hartree): -425.401072
Enthalpy at 298.15 K (Hartree): -425.400128
Free energy at 298.15 K (Hartree): -425.448282
Heat capacity at 298.15 K (cal/mol K): 38.341
Atomization energy at 0 K (kcal/mol): -2102.9803243351
Atomization energy at 298.15 K (kcal/mol): -2116.752891867
Atomization enthalpy at 298.15 K (kcal/mol): -2129.793783905
Atomization free energy at 298.15 K (kcal/mol): -1949.683640689