Molecule SMILES: CC1CC2CC3OC2C13
Rotational constants A, B, C (GHz): 2.97907, 1.63685, 1.50069
Dipole moment mu (Debye): 1.8378
Isotropic polarizability alpha (Bohr^3): 79.59
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0813
HOMO-LUMO gap (Hartree): 0.3165
Electronic spatial extent r2 (Bohr^2): 993.5198
Zero-point vibrational energy (Hartree): 0.186261
Internal energy at 0 K (Hartree): -387.082787
Internal energy at 298.15 K (Hartree): -387.075794
Enthalpy at 298.15 K (Hartree): -387.07485
Free energy at 298.15 K (Hartree): -387.11379
Heat capacity at 298.15 K (cal/mol K): 29.635
Atomization energy at 0 K (kcal/mol): -2033.6035568041
Atomization energy at 298.15 K (kcal/mol): -2047.8800140631
Atomization enthalpy at 298.15 K (kcal/mol): -2059.734914091
Atomization free energy at 298.15 K (kcal/mol): -1890.4323583821