Molecule SMILES: CC12CC3CCC1OC23
Rotational constants A, B, C (GHz): 2.69935, 1.81081, 1.59465
Dipole moment mu (Debye): 1.5779
Isotropic polarizability alpha (Bohr^3): 80.44
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.0829
HOMO-LUMO gap (Hartree): 0.3131
Electronic spatial extent r2 (Bohr^2): 971.3328
Zero-point vibrational energy (Hartree): 0.185178
Internal energy at 0 K (Hartree): -387.075998
Internal energy at 298.15 K (Hartree): -387.068755
Enthalpy at 298.15 K (Hartree): -387.06781
Free energy at 298.15 K (Hartree): -387.107016
Heat capacity at 298.15 K (cal/mol K): 30.597
Atomization energy at 0 K (kcal/mol): -2029.3433982031
Atomization energy at 298.15 K (kcal/mol): -2043.4629782121
Atomization enthalpy at 298.15 K (kcal/mol): -2055.317250731
Atomization free energy at 298.15 K (kcal/mol): -1886.1816124161