Molecule SMILES: CC1C2C3CCOC2C13
Rotational constants A, B, C (GHz): 3.87655, 1.34727, 1.17238
Dipole moment mu (Debye): 1.4061
Isotropic polarizability alpha (Bohr^3): 82.22
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0952
HOMO-LUMO gap (Hartree): 0.33
Electronic spatial extent r2 (Bohr^2): 1123.7548
Zero-point vibrational energy (Hartree): 0.185271
Internal energy at 0 K (Hartree): -387.050029
Internal energy at 298.15 K (Hartree): -387.042613
Enthalpy at 298.15 K (Hartree): -387.041668
Free energy at 298.15 K (Hartree): -387.081455
Heat capacity at 298.15 K (cal/mol K): 30.557
Atomization energy at 0 K (kcal/mol): -2013.0476169821
Atomization energy at 298.15 K (kcal/mol): -2027.0586379341
Atomization enthalpy at 298.15 K (kcal/mol): -2038.912910453
Atomization free energy at 298.15 K (kcal/mol): -1870.1418548671