Molecule SMILES: COC1CCCC(C)O1
Rotational constants A, B, C (GHz): 2.36534, 1.29087, 0.88997
Dipole moment mu (Debye): 1.4954
Isotropic polarizability alpha (Bohr^3): 83.05
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0892
HOMO-LUMO gap (Hartree): 0.3352
Electronic spatial extent r2 (Bohr^2): 1381.9191
Zero-point vibrational energy (Hartree): 0.205875
Internal energy at 0 K (Hartree): -425.445654
Internal energy at 298.15 K (Hartree): -425.436145
Enthalpy at 298.15 K (Hartree): -425.435201
Free energy at 298.15 K (Hartree): -425.479768
Heat capacity at 298.15 K (cal/mol K): 36.051
Atomization energy at 0 K (kcal/mol): -2124.2873924301
Atomization energy at 298.15 K (kcal/mol): -2138.7615150241
Atomization enthalpy at 298.15 K (kcal/mol): -2151.802407062
Atomization free energy at 298.15 K (kcal/mol): -1969.441389063