Molecule SMILES: C1C2CCOC3CCC123
Rotational constants A, B, C (GHz): 2.34596, 1.9507, 1.32566
Dipole moment mu (Debye): 1.2971
Isotropic polarizability alpha (Bohr^3): 81.8
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0838
HOMO-LUMO gap (Hartree): 0.319
Electronic spatial extent r2 (Bohr^2): 1035.3394
Zero-point vibrational energy (Hartree): 0.185279
Internal energy at 0 K (Hartree): -387.073482
Internal energy at 298.15 K (Hartree): -387.066027
Enthalpy at 298.15 K (Hartree): -387.065082
Free energy at 298.15 K (Hartree): -387.105053
Heat capacity at 298.15 K (cal/mol K): 30.84
Atomization energy at 0 K (kcal/mol): -2027.7645855591
Atomization energy at 298.15 K (kcal/mol): -2041.7511336601
Atomization enthalpy at 298.15 K (kcal/mol): -2053.605406179
Atomization free energy at 298.15 K (kcal/mol): -1884.949812249