Molecule SMILES: CC12CCC(O1)OCC2
Rotational constants A, B, C (GHz): 2.54623, 1.77962, 1.48294
Dipole moment mu (Debye): 2.0932
Isotropic polarizability alpha (Bohr^3): 76.37
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3265
Electronic spatial extent r2 (Bohr^2): 1002.7801
Zero-point vibrational energy (Hartree): 0.185319
Internal energy at 0 K (Hartree): -424.256565
Internal energy at 298.15 K (Hartree): -424.248992
Enthalpy at 298.15 K (Hartree): -424.248048
Free energy at 298.15 K (Hartree): -424.287983
Heat capacity at 298.15 K (cal/mol K): 31.417
Atomization energy at 0 K (kcal/mol): -2005.9749630431
Atomization energy at 298.15 K (kcal/mol): -2019.8868375731
Atomization enthalpy at 298.15 K (kcal/mol): -2031.741737601
Atomization free energy at 298.15 K (kcal/mol): -1862.8081571841