Molecule SMILES: CCC(C)C1CCO1
Rotational constants A, B, C (GHz): 4.37876, 1.15123, 1.08469
Dipole moment mu (Debye): 1.5114
Isotropic polarizability alpha (Bohr^3): 78.13
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0808
HOMO-LUMO gap (Hartree): 0.3212
Electronic spatial extent r2 (Bohr^2): 1220.7388
Zero-point vibrational energy (Hartree): 0.199601
Internal energy at 0 K (Hartree): -350.195149
Internal energy at 298.15 K (Hartree): -350.185799
Enthalpy at 298.15 K (Hartree): -350.184854
Free energy at 298.15 K (Hartree): -350.229703
Heat capacity at 298.15 K (cal/mol K): 33.803
Atomization energy at 0 K (kcal/mol): -2007.6171540961
Atomization energy at 298.15 K (kcal/mol): -2021.302497877
Atomization enthalpy at 298.15 K (kcal/mol): -2033.75039391
Atomization free energy at 298.15 K (kcal/mol): -1862.430396766