Molecule SMILES: CC1C2CCOCOC12
Rotational constants A, B, C (GHz): 2.64077, 1.46636, 1.20352
Dipole moment mu (Debye): 1.8637
Isotropic polarizability alpha (Bohr^3): 78.4
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0815
HOMO-LUMO gap (Hartree): 0.3202
Electronic spatial extent r2 (Bohr^2): 1128.0318
Zero-point vibrational energy (Hartree): 0.184476
Internal energy at 0 K (Hartree): -424.212641
Internal energy at 298.15 K (Hartree): -424.204415
Enthalpy at 298.15 K (Hartree): -424.203471
Free energy at 298.15 K (Hartree): -424.245215
Heat capacity at 298.15 K (cal/mol K): 32.33
Atomization energy at 0 K (kcal/mol): -1978.4122577271
Atomization energy at 298.15 K (kcal/mol): -1991.91436888
Atomization enthalpy at 298.15 K (kcal/mol): -2003.769268908
Atomization free energy at 298.15 K (kcal/mol): -1835.970852272