Molecule SMILES: CCC(C)C1C(O)C1O
Rotational constants A, B, C (GHz): 2.41217, 1.07416, 0.89247
Dipole moment mu (Debye): 2.0313
Isotropic polarizability alpha (Bohr^3): 81.91
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0511
HOMO-LUMO gap (Hartree): 0.2809
Electronic spatial extent r2 (Bohr^2): 1435.8979
Zero-point vibrational energy (Hartree): 0.203547
Internal energy at 0 K (Hartree): -425.406565
Internal energy at 298.15 K (Hartree): -425.395808
Enthalpy at 298.15 K (Hartree): -425.394864
Free energy at 298.15 K (Hartree): -425.442771
Heat capacity at 298.15 K (cal/mol K): 39.716
Atomization energy at 0 K (kcal/mol): -2099.7586931291
Atomization energy at 298.15 K (kcal/mol): -2113.4496844911
Atomization enthalpy at 298.15 K (kcal/mol): -2126.490576529
Atomization free energy at 298.15 K (kcal/mol): -1946.2254385901