Molecule SMILES: CC(C)CCC1(C)CO1
Rotational constants A, B, C (GHz): 3.23396, 0.71587, 0.69732
Dipole moment mu (Debye): 1.6842
Isotropic polarizability alpha (Bohr^3): 89.56
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): 0.0832
HOMO-LUMO gap (Hartree): 0.3416
Electronic spatial extent r2 (Bohr^2): 1813.8133
Zero-point vibrational energy (Hartree): 0.226233
Internal energy at 0 K (Hartree): -389.488489
Internal energy at 298.15 K (Hartree): -389.477397
Enthalpy at 298.15 K (Hartree): -389.476453
Free energy at 298.15 K (Hartree): -389.525415
Heat capacity at 298.15 K (cal/mol K): 40.748
Atomization energy at 0 K (kcal/mol): -2287.4999732941
Atomization energy at 298.15 K (kcal/mol): -2302.7584821381
Atomization enthalpy at 298.15 K (kcal/mol): -2316.985366186
Atomization free energy at 298.15 K (kcal/mol): -2121.3035871351