Molecule SMILES: CC(C)CC1CCO1
Rotational constants A, B, C (GHz): 4.5056, 1.11215, 0.95346
Dipole moment mu (Debye): 1.6639
Isotropic polarizability alpha (Bohr^3): 78.86
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0834
HOMO-LUMO gap (Hartree): 0.3255
Electronic spatial extent r2 (Bohr^2): 1297.309
Zero-point vibrational energy (Hartree): 0.199356
Internal energy at 0 K (Hartree): -350.197133
Internal energy at 298.15 K (Hartree): -350.187806
Enthalpy at 298.15 K (Hartree): -350.186862
Free energy at 298.15 K (Hartree): -350.231785
Heat capacity at 298.15 K (cal/mol K): 33.821
Atomization energy at 0 K (kcal/mol): -2008.8621319521
Atomization energy at 298.15 K (kcal/mol): -2022.5619084401
Atomization enthalpy at 298.15 K (kcal/mol): -2035.010431982
Atomization free energy at 298.15 K (kcal/mol): -1863.7368705041