Molecule SMILES: CC1CC11CCC(C)O1
Rotational constants A, B, C (GHz): 3.45076, 1.05066, 0.95231
Dipole moment mu (Debye): 1.2156
Isotropic polarizability alpha (Bohr^3): 86.76
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): 0.0874
HOMO-LUMO gap (Hartree): 0.3103
Electronic spatial extent r2 (Bohr^2): 1382.031
Zero-point vibrational energy (Hartree): 0.205384
Internal energy at 0 K (Hartree): -388.297982
Internal energy at 298.15 K (Hartree): -388.288511
Enthalpy at 298.15 K (Hartree): -388.287567
Free energy at 298.15 K (Hartree): -388.332599
Heat capacity at 298.15 K (cal/mol K): 36.213
Atomization energy at 0 K (kcal/mol): -2168.2977361451
Atomization energy at 298.15 K (kcal/mol): -2182.7963315901
Atomization enthalpy at 298.15 K (kcal/mol): -2195.837223628
Atomization free energy at 298.15 K (kcal/mol): -2014.0233934771