Molecule SMILES: CC1OC11CC2CCC12
Rotational constants A, B, C (GHz): 3.16661, 1.20539, 1.17785
Dipole moment mu (Debye): 1.7565
Isotropic polarizability alpha (Bohr^3): 82.05
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0705
HOMO-LUMO gap (Hartree): 0.3212
Electronic spatial extent r2 (Bohr^2): 1190.6516
Zero-point vibrational energy (Hartree): 0.182202
Internal energy at 0 K (Hartree): -387.051389
Internal energy at 298.15 K (Hartree): -387.042927
Enthalpy at 298.15 K (Hartree): -387.041983
Free energy at 298.15 K (Hartree): -387.084756
Heat capacity at 298.15 K (cal/mol K): 32.859
Atomization energy at 0 K (kcal/mol): -2013.901029222
Atomization energy at 298.15 K (kcal/mol): -2027.25567576
Atomization enthalpy at 298.15 K (kcal/mol): -2039.110575788
Atomization free energy at 298.15 K (kcal/mol): -1872.213262076