Molecule SMILES: CC1COC2C3CC2C13
Rotational constants A, B, C (GHz): 2.91403, 1.68039, 1.36609
Dipole moment mu (Debye): 1.3247
Isotropic polarizability alpha (Bohr^3): 81.49
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0905
HOMO-LUMO gap (Hartree): 0.3266
Electronic spatial extent r2 (Bohr^2): 1028.601
Zero-point vibrational energy (Hartree): 0.185464
Internal energy at 0 K (Hartree): -387.051274
Internal energy at 298.15 K (Hartree): -387.044009
Enthalpy at 298.15 K (Hartree): -387.043065
Free energy at 298.15 K (Hartree): -387.082602
Heat capacity at 298.15 K (cal/mol K): 30.189
Atomization energy at 0 K (kcal/mol): -2013.828865687
Atomization energy at 298.15 K (kcal/mol): -2027.934640498
Atomization enthalpy at 298.15 K (kcal/mol): -2039.789540526
Atomization free energy at 298.15 K (kcal/mol): -1870.86160769