Molecule SMILES: CC1(CCCC1)COC
Rotational constants A, B, C (GHz): 2.44116, 1.11332, 0.97879
Dipole moment mu (Debye): 0.966
Isotropic polarizability alpha (Bohr^3): 88.78
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.0739
HOMO-LUMO gap (Hartree): 0.3253
Electronic spatial extent r2 (Bohr^2): 1407.0184
Zero-point vibrational energy (Hartree): 0.228964
Internal energy at 0 K (Hartree): -389.50306
Internal energy at 298.15 K (Hartree): -389.492735
Enthalpy at 298.15 K (Hartree): -389.491791
Free energy at 298.15 K (Hartree): -389.538676
Heat capacity at 298.15 K (cal/mol K): 38.232
Atomization energy at 0 K (kcal/mol): -2296.6434069331
Atomization energy at 298.15 K (kcal/mol): -2312.38321518
Atomization enthalpy at 298.15 K (kcal/mol): -2326.610099228
Atomization free energy at 298.15 K (kcal/mol): -2129.6249839841