Molecule SMILES: CCC(C)CC1CO1
Rotational constants A, B, C (GHz): 4.48917, 0.9269, 0.87584
Dipole moment mu (Debye): 1.6359
Isotropic polarizability alpha (Bohr^3): 78.89
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): 0.0824
HOMO-LUMO gap (Hartree): 0.3442
Electronic spatial extent r2 (Bohr^2): 1423.906
Zero-point vibrational energy (Hartree): 0.198649
Internal energy at 0 K (Hartree): -350.192193
Internal energy at 298.15 K (Hartree): -350.182509
Enthalpy at 298.15 K (Hartree): -350.181565
Free energy at 298.15 K (Hartree): -350.227423
Heat capacity at 298.15 K (cal/mol K): 34.827
Atomization energy at 0 K (kcal/mol): -2005.762237492
Atomization energy at 298.15 K (kcal/mol): -2019.2379932671
Atomization enthalpy at 298.15 K (kcal/mol): -2031.686516809
Atomization free energy at 298.15 K (kcal/mol): -1860.999676246