Molecule SMILES: CCC1OC(CC)C1C
Rotational constants A, B, C (GHz): 2.19464, 1.10899, 0.86322
Dipole moment mu (Debye): 1.5801
Isotropic polarizability alpha (Bohr^3): 89.32
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0825
HOMO-LUMO gap (Hartree): 0.3197
Electronic spatial extent r2 (Bohr^2): 1520.0055
Zero-point vibrational energy (Hartree): 0.2276
Internal energy at 0 K (Hartree): -389.492984
Internal energy at 298.15 K (Hartree): -389.482177
Enthalpy at 298.15 K (Hartree): -389.481232
Free energy at 298.15 K (Hartree): -389.529731
Heat capacity at 298.15 K (cal/mol K): 39.524
Atomization energy at 0 K (kcal/mol): -2290.320626249
Atomization energy at 298.15 K (kcal/mol): -2305.757975158
Atomization enthalpy at 298.15 K (kcal/mol): -2319.984231697
Atomization free energy at 298.15 K (kcal/mol): -2124.011915979