Molecule SMILES: CCC1(C)CC(C)(C)O1
Rotational constants A, B, C (GHz): 2.61612, 1.18367, 1.01151
Dipole moment mu (Debye): 1.4033
Isotropic polarizability alpha (Bohr^3): 88.93
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0753
HOMO-LUMO gap (Hartree): 0.3126
Electronic spatial extent r2 (Bohr^2): 1367.0123
Zero-point vibrational energy (Hartree): 0.225822
Internal energy at 0 K (Hartree): -389.505566
Internal energy at 298.15 K (Hartree): -389.494733
Enthalpy at 298.15 K (Hartree): -389.493788
Free energy at 298.15 K (Hartree): -389.540775
Heat capacity at 298.15 K (cal/mol K): 41.301
Atomization energy at 0 K (kcal/mol): -2298.2159444871
Atomization energy at 298.15 K (kcal/mol): -2313.6369781621
Atomization enthalpy at 298.15 K (kcal/mol): -2327.863234701
Atomization free energy at 298.15 K (kcal/mol): -2130.9421253751