Molecule SMILES: CC1OCCC11CC1
Rotational constants A, B, C (GHz): 2.78558, 2.21854, 1.4722
Dipole moment mu (Debye): 1.4537
Isotropic polarizability alpha (Bohr^3): 74.49
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0873
HOMO-LUMO gap (Hartree): 0.3242
Electronic spatial extent r2 (Bohr^2): 924.5642
Zero-point vibrational energy (Hartree): 0.177879
Internal energy at 0 K (Hartree): -349.001486
Internal energy at 298.15 K (Hartree): -348.993615
Enthalpy at 298.15 K (Hartree): -348.99267
Free energy at 298.15 K (Hartree): -349.033743
Heat capacity at 298.15 K (cal/mol K): 30.368
Atomization energy at 0 K (kcal/mol): -1886.434498543
Atomization energy at 298.15 K (kcal/mol): -1899.270822647
Atomization enthalpy at 298.15 K (kcal/mol): -1910.53272667
Atomization free energy at 298.15 K (kcal/mol): -1753.177314812