Molecule SMILES: CC(C)CC1CC1O
Rotational constants A, B, C (GHz): 3.85916, 1.04877, 0.92799
Dipole moment mu (Debye): 1.3968
Isotropic polarizability alpha (Bohr^3): 78.74
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.3314
Electronic spatial extent r2 (Bohr^2): 1342.4796
Zero-point vibrational energy (Hartree): 0.198719
Internal energy at 0 K (Hartree): -350.194597
Internal energy at 298.15 K (Hartree): -350.184958
Enthalpy at 298.15 K (Hartree): -350.184014
Free energy at 298.15 K (Hartree): -350.22911
Heat capacity at 298.15 K (cal/mol K): 35.843
Atomization energy at 0 K (kcal/mol): -2007.270769128
Atomization energy at 298.15 K (kcal/mol): -2020.7747628081
Atomization enthalpy at 298.15 K (kcal/mol): -2033.22328635
Atomization free energy at 298.15 K (kcal/mol): -1862.058283929