Molecule SMILES: CC(C)CCC1CO1
Rotational constants A, B, C (GHz): 5.05835, 0.83612, 0.75884
Dipole moment mu (Debye): 1.684
Isotropic polarizability alpha (Bohr^3): 79.18
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): 0.0848
HOMO-LUMO gap (Hartree): 0.3468
Electronic spatial extent r2 (Bohr^2): 1555.373
Zero-point vibrational energy (Hartree): 0.198549
Internal energy at 0 K (Hartree): -350.193682
Internal energy at 298.15 K (Hartree): -350.184013
Enthalpy at 298.15 K (Hartree): -350.183069
Free energy at 298.15 K (Hartree): -350.228843
Heat capacity at 298.15 K (cal/mol K): 34.824
Atomization energy at 0 K (kcal/mol): -2006.6965983931
Atomization energy at 298.15 K (kcal/mol): -2020.1817668031
Atomization enthalpy at 298.15 K (kcal/mol): -2032.630290345
Atomization free energy at 298.15 K (kcal/mol): -1861.890739026