Molecule SMILES: C1C2CC11OCCCC21
Rotational constants A, B, C (GHz): 2.9842, 1.68771, 1.36511
Dipole moment mu (Debye): 1.3509
Isotropic polarizability alpha (Bohr^3): 81.95
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0913
HOMO-LUMO gap (Hartree): 0.3317
Electronic spatial extent r2 (Bohr^2): 1019.2027
Zero-point vibrational energy (Hartree): 0.186307
Internal energy at 0 K (Hartree): -387.045691
Internal energy at 298.15 K (Hartree): -387.038851
Enthalpy at 298.15 K (Hartree): -387.037907
Free energy at 298.15 K (Hartree): -387.076456
Heat capacity at 298.15 K (cal/mol K): 29.634
Atomization energy at 0 K (kcal/mol): -2010.32548294
Atomization energy at 298.15 K (kcal/mol): -2024.6979490761
Atomization enthalpy at 298.15 K (kcal/mol): -2036.552849104
Atomization free energy at 298.15 K (kcal/mol): -1867.0049373761