Molecule SMILES: C1CC1C1CC2OCC12
Rotational constants A, B, C (GHz): 3.61263, 1.11408, 0.99102
Dipole moment mu (Debye): 1.7615
Isotropic polarizability alpha (Bohr^3): 82.12
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0749
HOMO-LUMO gap (Hartree): 0.3125
Electronic spatial extent r2 (Bohr^2): 1269.4584
Zero-point vibrational energy (Hartree): 0.183768
Internal energy at 0 K (Hartree): -387.037308
Internal energy at 298.15 K (Hartree): -387.029236
Enthalpy at 298.15 K (Hartree): -387.028292
Free energy at 298.15 K (Hartree): -387.070734
Heat capacity at 298.15 K (cal/mol K): 31.379
Atomization energy at 0 K (kcal/mol): -2005.0650749931
Atomization energy at 298.15 K (kcal/mol): -2018.6644500411
Atomization enthalpy at 298.15 K (kcal/mol): -2030.519350069
Atomization free energy at 298.15 K (kcal/mol): -1863.4143308781