Molecule SMILES: CC1C2OC2C11CC1
Rotational constants A, B, C (GHz): 3.07245, 2.13821, 1.61539
Dipole moment mu (Debye): 1.7846
Isotropic polarizability alpha (Bohr^3): 71.44
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0922
HOMO-LUMO gap (Hartree): 0.3402
Electronic spatial extent r2 (Bohr^2): 865.174
Zero-point vibrational energy (Hartree): 0.153227
Internal energy at 0 K (Hartree): -347.749538
Internal energy at 298.15 K (Hartree): -347.742163
Enthalpy at 298.15 K (Hartree): -347.741219
Free energy at 298.15 K (Hartree): -347.780801
Heat capacity at 298.15 K (cal/mol K): 28.885
Atomization energy at 0 K (kcal/mol): -1728.677480925
Atomization energy at 298.15 K (kcal/mol): -1740.047944005
Atomization enthalpy at 298.15 K (kcal/mol): -1750.124483527
Atomization free energy at 298.15 K (kcal/mol): -1608.16751502