Molecule SMILES: CCC1(CCO1)CC
Rotational constants A, B, C (GHz): 2.46806, 1.83687, 1.36093
Dipole moment mu (Debye): 1.4918
Isotropic polarizability alpha (Bohr^3): 77.45
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0801
HOMO-LUMO gap (Hartree): 0.3199
Electronic spatial extent r2 (Bohr^2): 1054.5428
Zero-point vibrational energy (Hartree): 0.199375
Internal energy at 0 K (Hartree): -350.200968
Internal energy at 298.15 K (Hartree): -350.191683
Enthalpy at 298.15 K (Hartree): -350.190739
Free energy at 298.15 K (Hartree): -350.234854
Heat capacity at 298.15 K (cal/mol K): 34.331
Atomization energy at 0 K (kcal/mol): -2011.268628967
Atomization energy at 298.15 K (kcal/mol): -2024.9947608331
Atomization enthalpy at 298.15 K (kcal/mol): -2037.443284375
Atomization free energy at 298.15 K (kcal/mol): -1865.662695625